ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate

C21H29N3O2 — CID 134431831

IUPACethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@@H]1CCN(C2CCC(C#N)(c3ccccc3)CC2)C1
InChIInChI=1S/C21H29N3O2/c1-3-26-20(25)23(2)19-11-14-24(15-19)18-9-12-21(16-22,13-10-18)17-7-5-4-6-8-17/h4-8,18-19H,3,9-15H2,1-2H3/t18?,19-,21?/m1/s1
InChIKeyNFCCHSXZTXFCQA-OBXNSHGQSA-N
MW355.48 g/mol
LogP3.55
Rot. Bonds4

About ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate

ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 134431831) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID134431831
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Nameethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@@H]1CCN(C2CCC(C#N)(c3ccccc3)CC2)C1
InChIInChI=1S/C21H29N3O2/c1-3-26-20(25)23(2)19-11-14-24(15-19)18-9-12-21(16-22,13-10-18)17-7-5-4-6-8-17/h4-8,18-19H,3,9-15H2,1-2H3/t18?,19-,21?/m1/s1
InChIKeyNFCCHSXZTXFCQA-OBXNSHGQSA-N
XLogP3.55
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 134431831) is ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate is CCOC(=O)N(C)[C@@H]1CCN(C2CCC(C#N)(c3ccccc3)CC2)C1.
What is the InChIKey of ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is NFCCHSXZTXFCQA-OBXNSHGQSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-26-20(25)23(2)19-11-14-24(15-19)18-9-12-21(16-22,13-10-18)17-7-5-4-6-8-17/h4-8,18-19H,3,9-15H2,1-2H3/t18?,19-,21?/m1/s1.
What are the key properties of ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate?
ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 355.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 134431831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).