tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate

C34H44FN3O5 — CID 118290817

IUPACtert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESC=CCOC(=O)N(CC1(COc2ccc(F)cn2)CCN(CC2(C(=O)OC(C)(C)C)CC2)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C34H44FN3O5/c1-5-19-41-31(40)38(28-20-27(28)25-9-7-6-8-10-25)22-33(24-42-29-12-11-26(35)21-36-29)15-17-37(18-16-33)23-34(13-14-34)30(39)43-32(2,3)4/h5-12,21,27-28H,1,13-20,22-24H2,2-4H3/t27-,28+/m0/s1
InChIKeyKQGFBRKKMFAOJP-WUFINQPMSA-N
MW593.74 g/mol
LogP5.98
Rot. Bonds12

About tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate

tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 118290817) has the molecular formula C34H44FN3O5 and a molecular weight of 593.74 g/mol. Its IUPAC name is tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
PubChem CID118290817
Molecular FormulaC34H44FN3O5
Molecular Weight593.74 g/mol
Exact Mass593.33
IUPAC Nametert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESC=CCOC(=O)N(CC1(COc2ccc(F)cn2)CCN(CC2(C(=O)OC(C)(C)C)CC2)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C34H44FN3O5/c1-5-19-41-31(40)38(28-20-27(28)25-9-7-6-8-10-25)22-33(24-42-29-12-11-26(35)21-36-29)15-17-37(18-16-33)23-34(13-14-34)30(39)43-32(2,3)4/h5-12,21,27-28H,1,13-20,22-24H2,2-4H3/t27-,28+/m0/s1
InChIKeyKQGFBRKKMFAOJP-WUFINQPMSA-N
XLogP5.98
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate (CID 118290817) is tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate is C=CCOC(=O)N(CC1(COc2ccc(F)cn2)CCN(CC2(C(=O)OC(C)(C)C)CC2)CC1)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is KQGFBRKKMFAOJP-WUFINQPMSA-N. The full InChI is InChI=1S/C34H44FN3O5/c1-5-19-41-31(40)38(28-20-27(28)25-9-7-6-8-10-25)22-33(24-42-29-12-11-26(35)21-36-29)15-17-37(18-16-33)23-34(13-14-34)30(39)43-32(2,3)4/h5-12,21,27-28H,1,13-20,22-24H2,2-4H3/t27-,28+/m0/s1.
What are the key properties of tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 593.74 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-prop-2-enoxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118290817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).