methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate

C32H46N2O5 — CID 118290785

IUPACmethyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate
SMILESC=CCOC(=O)N(CC1(COCC2CCC2)CCN(CC2(C(=O)OC)CCC2)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C32H46N2O5/c1-3-19-39-30(36)34(28-20-27(28)26-11-5-4-6-12-26)22-31(24-38-21-25-9-7-10-25)15-17-33(18-16-31)23-32(13-8-14-32)29(35)37-2/h3-6,11-12,25,27-28H,1,7-10,13-24H2,2H3/t27-,28+/m0/s1
InChIKeyUIWJRVDKXCCIGL-WUFINQPMSA-N
MW538.73 g/mol
LogP5.41
Rot. Bonds13

About methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate

methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate (PubChem CID 118290785) has the molecular formula C32H46N2O5 and a molecular weight of 538.73 g/mol. Its IUPAC name is methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate
PubChem CID118290785
Molecular FormulaC32H46N2O5
Molecular Weight538.73 g/mol
Exact Mass538.34
IUPAC Namemethyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate
SMILESC=CCOC(=O)N(CC1(COCC2CCC2)CCN(CC2(C(=O)OC)CCC2)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C32H46N2O5/c1-3-19-39-30(36)34(28-20-27(28)26-11-5-4-6-12-26)22-31(24-38-21-25-9-7-10-25)15-17-33(18-16-31)23-32(13-8-14-32)29(35)37-2/h3-6,11-12,25,27-28H,1,7-10,13-24H2,2H3/t27-,28+/m0/s1
InChIKeyUIWJRVDKXCCIGL-WUFINQPMSA-N
XLogP5.41
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

prop-2-enyl N-[[4-(cyclobutylmethoxymethyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 118290136
methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 118290821
benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 160793956
tert-butyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 118290786
tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 118290883
methyl 1-[[4-[1-[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]ethyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
CID 141462951
tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate
CID 155266096
tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine
CID 159521301
benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
CID 145259527
(3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid
CID 155633143
methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate
CID 118299327
3-[4-(cyclobutylmethoxymethyl)-4-[(1-phenylpropan-2-ylamino)methyl]piperidin-1-yl]propanoic acid
CID 123772038

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate (CID 118290785) is methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate is C=CCOC(=O)N(CC1(COCC2CCC2)CCN(CC2(C(=O)OC)CCC2)CC1)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
The InChIKey is UIWJRVDKXCCIGL-WUFINQPMSA-N. The full InChI is InChI=1S/C32H46N2O5/c1-3-19-39-30(36)34(28-20-27(28)26-11-5-4-6-12-26)22-31(24-38-21-25-9-7-10-25)15-17-33(18-16-31)23-32(13-8-14-32)29(35)37-2/h3-6,11-12,25,27-28H,1,7-10,13-24H2,2H3/t27-,28+/m0/s1.
What are the key properties of methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate?
methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate has a molecular weight of 538.73 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 118290785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).