(2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide

C18H26N2O3 — CID 99828953

IUPAC(2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)Nc2ccc(OC3CCCC3)cc2)[C@@H]1CO
InChIInChI=1S/C18H26N2O3/c1-13-10-11-20(17(13)12-21)18(22)19-14-6-8-16(9-7-14)23-15-4-2-3-5-15/h6-9,13,15,17,21H,2-5,10-12H2,1H3,(H,19,22)/t13-,17-/m1/s1
InChIKeyBCDPBDXZBRHBHR-CXAGYDPISA-N
MW318.42 g/mol
LogP3.24
Rot. Bonds4

About (2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide

(2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide (PubChem CID 99828953) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
PubChem CID99828953
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)Nc2ccc(OC3CCCC3)cc2)[C@@H]1CO
InChIInChI=1S/C18H26N2O3/c1-13-10-11-20(17(13)12-21)18(22)19-14-6-8-16(9-7-14)23-15-4-2-3-5-15/h6-9,13,15,17,21H,2-5,10-12H2,1H3,(H,19,22)/t13-,17-/m1/s1
InChIKeyBCDPBDXZBRHBHR-CXAGYDPISA-N
XLogP3.24
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-N-(4-methoxyphenyl)-3-methylpyrrolidine-1-carboxamide
CID 102786021
N-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 102785989
(5R)-N-(4-cyclopentyloxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide
CID 97333817
2-[3-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]phenyl]acetic acid
CID 102783225
2-(hydroxymethyl)-3-methyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 102786005
2-(aminomethyl)-3-methyl-N-phenylpyrrolidine-1-carboxamide
CID 102783638
2-chloro-N-(4-cyclopentyloxyphenyl)acetamide
CID 39356793
N-(4-acetamido-3-methoxyphenyl)-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
CID 75392629
N-[6-(dimethylamino)-3-pyridinyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
CID 71907067
2-hydroxyethyl N-(4-cyclopentyloxyphenyl)carbamate
CID 79346417
1-(4-cyclopentyloxyphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894513
1-[(4-ethoxyphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781463

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide (CID 99828953) is (2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide is C[C@@H]1CCN(C(=O)Nc2ccc(OC3CCCC3)cc2)[C@@H]1CO.
What is the InChIKey of (2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide?
The InChIKey is BCDPBDXZBRHBHR-CXAGYDPISA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13-10-11-20(17(13)12-21)18(22)19-14-6-8-16(9-7-14)23-15-4-2-3-5-15/h6-9,13,15,17,21H,2-5,10-12H2,1H3,(H,19,22)/t13-,17-/m1/s1.
What are the key properties of (2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide?
(2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(4-cyclopentyloxyphenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 99828953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).