tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate

C29H38N2O4 — CID 134494162

IUPACtert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
SMILESCc1cccc(OCC(=O)CN2CCC(N(C(=O)OC(C)(C)C)[C@@H]3C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C29H38N2O4/c1-21-9-8-12-25(17-21)34-20-24(32)19-30-15-13-23(14-16-30)31(28(33)35-29(2,3)4)27-18-26(27)22-10-6-5-7-11-22/h5-12,17,23,26-27H,13-16,18-20H2,1-4H3/t26-,27+/m0/s1
InChIKeyIRJGBXJRODCSOT-RRPNLBNLSA-N
MW478.63 g/mol
LogP5.20
Rot. Bonds8

About tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate

tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate (PubChem CID 134494162) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
PubChem CID134494162
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Nametert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
SMILESCc1cccc(OCC(=O)CN2CCC(N(C(=O)OC(C)(C)C)[C@@H]3C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C29H38N2O4/c1-21-9-8-12-25(17-21)34-20-24(32)19-30-15-13-23(14-16-30)31(28(33)35-29(2,3)4)27-18-26(27)22-10-6-5-7-11-22/h5-12,17,23,26-27H,13-16,18-20H2,1-4H3/t26-,27+/m0/s1
InChIKeyIRJGBXJRODCSOT-RRPNLBNLSA-N
XLogP5.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(2-aminoethyl)piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 129279853
tert-butyl N-[(2R)-2-phenylcyclopropyl]-N-piperidin-4-ylcarbamate
CID 166765265
tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 129279826
tert-butyl N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 129290819
tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 146423959
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 131741107
3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid
CID 118304869
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486468
2-(3-methylphenoxy)-1-(3-methyl-2-phenylmorpholin-4-yl)ethanone
CID 110728463
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]-N-[(E)-prop-1-enyl]carbamate
CID 134861468
1-(3-methylphenoxy)butan-2-one
CID 19100291

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate (CID 134494162) is tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate is Cc1cccc(OCC(=O)CN2CCC(N(C(=O)OC(C)(C)C)[C@@H]3C[C@H]3c3ccccc3)CC2)c1.
What is the InChIKey of tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The InChIKey is IRJGBXJRODCSOT-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-21-9-8-12-25(17-21)34-20-24(32)19-30-15-13-23(14-16-30)31(28(33)35-29(2,3)4)27-18-26(27)22-10-6-5-7-11-22/h5-12,17,23,26-27H,13-16,18-20H2,1-4H3/t26-,27+/m0/s1.
What are the key properties of tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate has a molecular weight of 478.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate is sourced from PubChem (CID 134494162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).