[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate

C18H20N4O3 — CID 69032775

IUPAC[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate
SMILESNC(=O)O[C@H]1CCN(c2ccc(C(=O)Nc3ccccc3N)cc2)C1
InChIInChI=1S/C18H20N4O3/c19-15-3-1-2-4-16(15)21-17(23)12-5-7-13(8-6-12)22-10-9-14(11-22)25-18(20)24/h1-8,14H,9-11,19H2,(H2,20,24)(H,21,23)/t14-/m0/s1
InChIKeyZKLBSWAPHPBBHE-AWEZNQCLSA-N
MW340.38 g/mol
LogP2.20
Rot. Bonds4

About [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate

[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate (PubChem CID 69032775) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate
PubChem CID69032775
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate
SMILESNC(=O)O[C@H]1CCN(c2ccc(C(=O)Nc3ccccc3N)cc2)C1
InChIInChI=1S/C18H20N4O3/c19-15-3-1-2-4-16(15)21-17(23)12-5-7-13(8-6-12)22-10-9-14(11-22)25-18(20)24/h1-8,14H,9-11,19H2,(H2,20,24)(H,21,23)/t14-/m0/s1
InChIKeyZKLBSWAPHPBBHE-AWEZNQCLSA-N
XLogP2.20
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate
CID 67428089
O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate
CID 58417034
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid
CID 69299626
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid
CID 118643888
N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide
CID 25071026
2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]ethylcarbamic acid
CID 67396623
N-(2-amino-5-phenylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
CID 59737305
[(2S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-2-(furan-3-ylmethyl)pyrrolidin-3-yl] carbamate
CID 67420835
N-(2-amino-5-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59737562
(1-pyridin-4-ylpiperidin-4-yl) N-(2-aminophenyl)carbamate
CID 10662925
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate?
The IUPAC name of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate (CID 69032775) is [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate?
The canonical SMILES for [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate is NC(=O)O[C@H]1CCN(c2ccc(C(=O)Nc3ccccc3N)cc2)C1.
What is the InChIKey of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate?
The InChIKey is ZKLBSWAPHPBBHE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O3/c19-15-3-1-2-4-16(15)21-17(23)12-5-7-13(8-6-12)22-10-9-14(11-22)25-18(20)24/h1-8,14H,9-11,19H2,(H2,20,24)(H,21,23)/t14-/m0/s1.
What are the key properties of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate?
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate has a molecular weight of 340.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 69032775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).