3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid

C28H40N2O4 — CID 142115836

IUPAC3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid
SMILESC[C@H]1CN(C2CCC(C(=O)O)(C3CC3NC(=O)OC(C)(C)C)C2)CCC1/C=C\c1ccccc1
InChIInChI=1S/C28H40N2O4/c1-19-18-30(15-13-21(19)11-10-20-8-6-5-7-9-20)22-12-14-28(17-22,25(31)32)23-16-24(23)29-26(33)34-27(2,3)4/h5-11,19,21-24H,12-18H2,1-4H3,(H,29,33)(H,31,32)/b11-10-/t19-,21?,22?,23?,24?,28?/m0/s1
InChIKeyIRZGBPCAZMQFQG-YLADWLKVSA-N
MW468.64 g/mol
LogP5.19
Rot. Bonds6

About 3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid

3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid (PubChem CID 142115836) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid
PubChem CID142115836
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid
SMILESC[C@H]1CN(C2CCC(C(=O)O)(C3CC3NC(=O)OC(C)(C)C)C2)CCC1/C=C\c1ccccc1
InChIInChI=1S/C28H40N2O4/c1-19-18-30(15-13-21(19)11-10-20-8-6-5-7-9-20)22-12-14-28(17-22,25(31)32)23-16-24(23)29-26(33)34-27(2,3)4/h5-11,19,21-24H,12-18H2,1-4H3,(H,29,33)(H,31,32)/b11-10-/t19-,21?,22?,23?,24?,28?/m0/s1
InChIKeyIRZGBPCAZMQFQG-YLADWLKVSA-N
XLogP5.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxylate
CID 142115956
3-[3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-propylcyclopentane-1-carboxylic acid
CID 142115945
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane
CID 142115931
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-(cyclopropylmethyl)-3-[3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentyl]ethenamine
CID 142115975
tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl N-[(3R,4S,6R)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 95242142
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl N-[(2R,3S,6R)-1-benzyl-2,6-dimethylpiperidin-3-yl]carbamate
CID 99723977
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 152800151
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid (CID 142115836) is 3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid is C[C@H]1CN(C2CCC(C(=O)O)(C3CC3NC(=O)OC(C)(C)C)C2)CCC1/C=C\c1ccccc1.
What is the InChIKey of 3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid?
The InChIKey is IRZGBPCAZMQFQG-YLADWLKVSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-19-18-30(15-13-21(19)11-10-20-8-6-5-7-9-20)22-12-14-28(17-22,25(31)32)23-16-24(23)29-26(33)34-27(2,3)4/h5-11,19,21-24H,12-18H2,1-4H3,(H,29,33)(H,31,32)/b11-10-/t19-,21?,22?,23?,24?,28?/m0/s1.
What are the key properties of 3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid?
3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid has a molecular weight of 468.64 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 142115836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).