(2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide

C18H28N2O3 — CID 111443382

IUPAC(2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1OCCC(C)C
InChIInChI=1S/C18H28N2O3/c1-13(2)8-10-23-17-11-15(7-6-14(17)3)19-18(22)20-9-4-5-16(20)12-21/h6-7,11,13,16,21H,4-5,8-10,12H2,1-3H3,(H,19,22)/t16-/m1/s1
InChIKeyAVYQPKVHLBFVRQ-MRXNPFEDSA-N
MW320.43 g/mol
LogP3.41
Rot. Bonds6

About (2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide

(2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide (PubChem CID 111443382) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide
PubChem CID111443382
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1OCCC(C)C
InChIInChI=1S/C18H28N2O3/c1-13(2)8-10-23-17-11-15(7-6-14(17)3)19-18(22)20-9-4-5-16(20)12-21/h6-7,11,13,16,21H,4-5,8-10,12H2,1-3H3,(H,19,22)/t16-/m1/s1
InChIKeyAVYQPKVHLBFVRQ-MRXNPFEDSA-N
XLogP3.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid
CID 122085308
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
CID 86796871
1-(1-hydroxypropan-2-yl)-3-[4-methyl-3-(3-methylbutoxy)phenyl]urea
CID 111443385
N-(4-acetylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61409053
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
4-amino-N-[4-methyl-3-(3-methylbutoxy)phenyl]pentanamide
CID 120563196
(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116955
(2S)-2-(hydroxymethyl)-N-[3-(3-methoxyphenyl)phenyl]pyrrolidine-1-carboxamide
CID 72849322
(2R)-N-(4-bromo-3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75468005

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide (CID 111443382) is (2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1OCCC(C)C.
What is the InChIKey of (2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is AVYQPKVHLBFVRQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13(2)8-10-23-17-11-15(7-6-14(17)3)19-18(22)20-9-4-5-16(20)12-21/h6-7,11,13,16,21H,4-5,8-10,12H2,1-3H3,(H,19,22)/t16-/m1/s1.
What are the key properties of (2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide?
(2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 320.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111443382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).