[3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone

C21H29ClN2O2 — CID 67278379

IUPAC[3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CCCN1Cc1ccc(C2CC(C(=O)N3CCCC3)C2O)cc1Cl
InChIInChI=1S/C21H29ClN2O2/c1-14-5-4-10-24(14)13-16-7-6-15(11-19(16)22)17-12-18(20(17)25)21(26)23-8-2-3-9-23/h6-7,11,14,17-18,20,25H,2-5,8-10,12-13H2,1H3/t14-,17?,18?,20?/m1/s1
InChIKeyDTEJDVNICDCPNP-YDAHYDFVSA-N
MW376.93 g/mol
LogP3.41
Rot. Bonds4

About [3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone

[3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone (PubChem CID 67278379) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is [3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone
PubChem CID67278379
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name[3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CCCN1Cc1ccc(C2CC(C(=O)N3CCCC3)C2O)cc1Cl
InChIInChI=1S/C21H29ClN2O2/c1-14-5-4-10-24(14)13-16-7-6-15(11-19(16)22)17-12-18(20(17)25)21(26)23-8-2-3-9-23/h6-7,11,14,17-18,20,25H,2-5,8-10,12-13H2,1H3/t14-,17?,18?,20?/m1/s1
InChIKeyDTEJDVNICDCPNP-YDAHYDFVSA-N
XLogP3.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594028
[3-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 102662791
(3R)-1-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]piperidine-3-carboxamide
CID 98760990
[(3R)-3-aminopiperidin-1-yl]-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropyl]methanone
CID 124623002
[(3R)-3-aminopiperidin-1-yl]-[(1S,2R)-2-(3,4-dichlorophenyl)cyclopropyl]methanone
CID 124623000
2-chloro-6-[(2-methylpyrrolidin-1-yl)methyl]phenol
CID 112553673
(2R,3R)-1-[(2-chlorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124676
1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106865365
1-[(2,3-dichlorophenyl)methyl]-2-methylpyrrolidine
CID 141023901
1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744992
[2-(4-chlorophenyl)cyclopropyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294877
4,5-dichloro-2-[(2-methylpiperidin-1-yl)methyl]phenol;methanol
CID 156723320

Frequently Asked Questions

What is the IUPAC name of [3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone (CID 67278379) is [3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone is C[C@@H]1CCCN1Cc1ccc(C2CC(C(=O)N3CCCC3)C2O)cc1Cl.
What is the InChIKey of [3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DTEJDVNICDCPNP-YDAHYDFVSA-N. The full InChI is InChI=1S/C21H29ClN2O2/c1-14-5-4-10-24(14)13-16-7-6-15(11-19(16)22)17-12-18(20(17)25)21(26)23-8-2-3-9-23/h6-7,11,14,17-18,20,25H,2-5,8-10,12-13H2,1H3/t14-,17?,18?,20?/m1/s1.
What are the key properties of [3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone?
[3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone has a molecular weight of 376.93 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-chloro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-2-hydroxycyclobutyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 67278379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).