[(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate

C25H25N3O5 — CID 142726372

IUPAC[(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate
SMILESCOc1ccc(NC(=O)N[C@H]2CNC[C@@H]2OC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O5/c1-31-19-12-10-18(11-13-19)27-25(30)28-22-15-26-16-23(22)33-24(29)17-6-5-9-21(14-17)32-20-7-3-2-4-8-20/h2-14,22-23,26H,15-16H2,1H3,(H2,27,28,30)/t22-,23-/m0/s1
InChIKeyDUJYUHOCEYZCKM-GOTSBHOMSA-N
MW447.49 g/mol
LogP3.81
Rot. Bonds7

About [(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate

[(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate (PubChem CID 142726372) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is [(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate.

Molecular Properties

Compound Name[(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate
PubChem CID142726372
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name[(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate
SMILESCOc1ccc(NC(=O)N[C@H]2CNC[C@@H]2OC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O5/c1-31-19-12-10-18(11-13-19)27-25(30)28-22-15-26-16-23(22)33-24(29)17-6-5-9-21(14-17)32-20-7-3-2-4-8-20/h2-14,22-23,26H,15-16H2,1H3,(H2,27,28,30)/t22-,23-/m0/s1
InChIKeyDUJYUHOCEYZCKM-GOTSBHOMSA-N
XLogP3.81
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(4-methoxyphenyl)urea
CID 43596662
tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
CID 142726378
1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea
CID 133136689
1-(4-ethoxy-1-methylpyrrolidin-3-yl)-3-[4-(3-methoxyphenoxy)phenyl]urea
CID 156608663
N-(4-methoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 44995857
2-(4-methoxyphenoxy)-N-(4-phenoxyphenyl)acetamide
CID 833180
(3R)-N-[4-(3-methoxyphenoxy)phenyl]pyrrolidine-3-carboxamide
CID 124687466
3-methoxy-N-(4-methylpyrrolidin-3-yl)benzamide
CID 113457504
N-(4-acetamidophenyl)-3-phenoxybenzamide
CID 2483771
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001
N'-(3-methoxyphenyl)-N-(4-phenoxyphenyl)oxamide
CID 44999403
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate?
The IUPAC name of [(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate (CID 142726372) is [(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate.
What is the SMILES notation for [(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate?
The canonical SMILES for [(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate is COc1ccc(NC(=O)N[C@H]2CNC[C@@H]2OC(=O)c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of [(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate?
The InChIKey is DUJYUHOCEYZCKM-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-31-19-12-10-18(11-13-19)27-25(30)28-22-15-26-16-23(22)33-24(29)17-6-5-9-21(14-17)32-20-7-3-2-4-8-20/h2-14,22-23,26H,15-16H2,1H3,(H2,27,28,30)/t22-,23-/m0/s1.
What are the key properties of [(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate?
[(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate has a molecular weight of 447.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate is sourced from PubChem (CID 142726372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).