(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate

C37H53N3O4 — CID 142021472

IUPAC(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate
SMILESCC1CC1N(C(=O)OCCc1ccccc1)C1CCN(C)CC1.O=C(O)[C@@H](C1CCCCC1)N1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H28N2O2.C18H25NO2/c1-15-14-18(15)21(17-8-11-20(2)12-9-17)19(22)23-13-10-16-6-4-3-5-7-16;20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14/h3-7,15,17-18H,8-14H2,1-2H3;1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21)/t;16-,17-/m.1/s1
InChIKeyBBSBJRJLZTVWID-KXCXOYEHSA-N
MW603.85 g/mol
LogP6.68
Rot. Bonds9

About (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate

(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate (PubChem CID 142021472) has the molecular formula C37H53N3O4 and a molecular weight of 603.85 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate
PubChem CID142021472
Molecular FormulaC37H53N3O4
Molecular Weight603.85 g/mol
Exact Mass603.40
IUPAC Name(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate
SMILESCC1CC1N(C(=O)OCCc1ccccc1)C1CCN(C)CC1.O=C(O)[C@@H](C1CCCCC1)N1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H28N2O2.C18H25NO2/c1-15-14-18(15)21(17-8-11-20(2)12-9-17)19(22)23-13-10-16-6-4-3-5-7-16;20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14/h3-7,15,17-18H,8-14H2,1-2H3;1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21)/t;16-,17-/m.1/s1
InChIKeyBBSBJRJLZTVWID-KXCXOYEHSA-N
XLogP6.68
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate with MolForge

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Related Compounds

benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142021412
benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate
CID 142021413
2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine
CID 142021396
4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142020933
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060
(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl-(2-methylcyclopropyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(2-methylcyclopropyl)-[2-(4-nitrophenyl)ethoxycarbonyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(2-methylcyclopropyl)-[(4-nitrophenyl)methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(2-methylcyclopropyl)-(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 158421209
2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine
CID 142021161
buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine
CID 142021351
(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide
CID 142021142
(2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59895022
3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine
CID 142021016
2-phenylethyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate
CID 142021465

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate (CID 142021472) is (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate is CC1CC1N(C(=O)OCCc1ccccc1)C1CCN(C)CC1.O=C(O)[C@@H](C1CCCCC1)N1CC[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate?
The InChIKey is BBSBJRJLZTVWID-KXCXOYEHSA-N. The full InChI is InChI=1S/C19H28N2O2.C18H25NO2/c1-15-14-18(15)21(17-8-11-20(2)12-9-17)19(22)23-13-10-16-6-4-3-5-7-16;20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14/h3-7,15,17-18H,8-14H2,1-2H3;1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21)/t;16-,17-/m.1/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate?
(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate has a molecular weight of 603.85 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate is sourced from PubChem (CID 142021472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).