[4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate

C25H31N3O3 — CID 144885972

IUPAC[4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate
SMILESCc1ccc(CN2CC[C@@H](N3CCC(c4ccc(OC(=O)CN)cc4)CC3)C2=O)cc1
InChIInChI=1S/C25H31N3O3/c1-18-2-4-19(5-3-18)17-28-15-12-23(25(28)30)27-13-10-21(11-14-27)20-6-8-22(9-7-20)31-24(29)16-26/h2-9,21,23H,10-17,26H2,1H3/t23-/m1/s1
InChIKeyQCRZRABSJPTCAS-HSZRJFAPSA-N
MW421.54 g/mol
LogP2.84
Rot. Bonds6

About [4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate

[4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate (PubChem CID 144885972) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is [4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate.

Molecular Properties

Compound Name[4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate
PubChem CID144885972
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name[4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate
SMILESCc1ccc(CN2CC[C@@H](N3CCC(c4ccc(OC(=O)CN)cc4)CC3)C2=O)cc1
InChIInChI=1S/C25H31N3O3/c1-18-2-4-19(5-3-18)17-28-15-12-23(25(28)30)27-13-10-21(11-14-27)20-6-8-22(9-7-20)31-24(29)16-26/h2-9,21,23H,10-17,26H2,1H3/t23-/m1/s1
InChIKeyQCRZRABSJPTCAS-HSZRJFAPSA-N
XLogP2.84
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123772490
1-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217160
1-[(3-chloro-4-methylphenyl)methyl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217166
(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207585
2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride
CID 138592110
1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118207678
1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118207677
ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 144885855
(3R)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 158109908
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 136583669
2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 167750028
(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207331

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate?
The IUPAC name of [4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate (CID 144885972) is [4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate.
What is the SMILES notation for [4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate?
The canonical SMILES for [4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate is Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(OC(=O)CN)cc4)CC3)C2=O)cc1.
What is the InChIKey of [4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate?
The InChIKey is QCRZRABSJPTCAS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-2-4-19(5-3-18)17-28-15-12-23(25(28)30)27-13-10-21(11-14-27)20-6-8-22(9-7-20)31-24(29)16-26/h2-9,21,23H,10-17,26H2,1H3/t23-/m1/s1.
What are the key properties of [4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate?
[4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate has a molecular weight of 421.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate is sourced from PubChem (CID 144885972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).