methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate

C18H26N4O3 — CID 99808497

IUPACmethyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)N2CCC[C@H](N3CCCC3)C2)cc1
InChIInChI=1S/C18H26N4O3/c1-25-18(24)20-15-8-6-14(7-9-15)19-17(23)22-12-4-5-16(13-22)21-10-2-3-11-21/h6-9,16H,2-5,10-13H2,1H3,(H,19,23)(H,20,24)/t16-/m0/s1
InChIKeyUDWWILJKLAYHOT-INIZCTEOSA-N
MW346.43 g/mol
LogP2.96
Rot. Bonds3

About methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate

methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate (PubChem CID 99808497) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate
PubChem CID99808497
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Namemethyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)N2CCC[C@H](N3CCCC3)C2)cc1
InChIInChI=1S/C18H26N4O3/c1-25-18(24)20-15-8-6-14(7-9-15)19-17(23)22-12-4-5-16(13-22)21-10-2-3-11-21/h6-9,16H,2-5,10-13H2,1H3,(H,19,23)(H,20,24)/t16-/m0/s1
InChIKeyUDWWILJKLAYHOT-INIZCTEOSA-N
XLogP2.96
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 95167997
N-[4-[(2-methoxyacetyl)amino]phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 56800969
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 146121673
(3R)-N-[4-(pyridin-4-ylmethyl)phenyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 52518441
(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 118789483
N-pyridin-3-yl-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 47050086
N-phenyl-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23140407
N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 136513000
N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 126793079
ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 95302377
methyl (3S)-1-[(4-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039467
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate (CID 99808497) is methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)N2CCC[C@H](N3CCCC3)C2)cc1.
What is the InChIKey of methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate?
The InChIKey is UDWWILJKLAYHOT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-25-18(24)20-15-8-6-14(7-9-15)19-17(23)22-12-4-5-16(13-22)21-10-2-3-11-21/h6-9,16H,2-5,10-13H2,1H3,(H,19,23)(H,20,24)/t16-/m0/s1.
What are the key properties of methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate?
methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate has a molecular weight of 346.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 99808497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).