amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid

C19H22N4O3 — CID 174476325

IUPACamino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)c1ccccc1-c1ccc(N2CC[C@H](N(N)C(=O)O)C2=O)nc1
InChIInChI=1S/C19H22N4O3/c1-12(2)14-5-3-4-6-15(14)13-7-8-17(21-11-13)22-10-9-16(18(22)24)23(20)19(25)26/h3-8,11-12,16H,9-10,20H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyKGPTWDOEKTYWDT-INIZCTEOSA-N
MW354.41 g/mol
LogP2.83
Rot. Bonds4

About amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid

amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 174476325) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nameamino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
PubChem CID174476325
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Nameamino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)c1ccccc1-c1ccc(N2CC[C@H](N(N)C(=O)O)C2=O)nc1
InChIInChI=1S/C19H22N4O3/c1-12(2)14-5-3-4-6-15(14)13-7-8-17(21-11-13)22-10-9-16(18(22)24)23(20)19(25)26/h3-8,11-12,16H,9-10,20H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyKGPTWDOEKTYWDT-INIZCTEOSA-N
XLogP2.83
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino-[1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 174476334
3-amino-1-[5-(2-fluorophenyl)-2-pyridinyl]piperidin-2-one;hydrochloride
CID 135374583
(2,2-dimethyl-1-sulfonylpropyl)-[2-[6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]carbamic acid
CID 87981110
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-2-[[(3S)-1-[5-(2-methylsulfonylphenyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]acetic acid
CID 87989176
tert-butyl N-[1-[5-(2-fluorophenyl)-2-pyridinyl]-2-oxopiperidin-3-yl]carbamate
CID 175007211
N-methyl-N-[(3R)-2-oxo-1-phenylpyrrolidin-3-yl]quinoxaline-2-carboxamide
CID 95618514
(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-1-[5-(2-fluorophenyl)-2-pyridinyl]piperidin-2-one
CID 152910649
3-amino-N-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)propanamide
CID 119319400
3-amino-N-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)propanamide;hydrochloride
CID 119319399
ethane;1-phenyl-2-propan-2-ylbenzene
CID 161308506
2-[(3S,4R)-2-oxo-1-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-4-propan-2-ylazocan-3-yl]acetic acid
CID 56645666
1-methyl-4-(2-propan-2-ylphenyl)pyrazol-5-amine
CID 117307113

Frequently Asked Questions

What is the IUPAC name of amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid (CID 174476325) is amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid is CC(C)c1ccccc1-c1ccc(N2CC[C@H](N(N)C(=O)O)C2=O)nc1.
What is the InChIKey of amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is KGPTWDOEKTYWDT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12(2)14-5-3-4-6-15(14)13-7-8-17(21-11-13)22-10-9-16(18(22)24)23(20)19(25)26/h3-8,11-12,16H,9-10,20H2,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?
amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 354.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[(3S)-2-oxo-1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 174476325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).