benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate

C22H27N3O4 — CID 140982504

IUPACbenzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate
SMILESNC(=O)N(C(=O)OCc1ccccc1)[C@@H](CO)Cc1ccccc1N1CCCC1
InChIInChI=1S/C22H27N3O4/c23-21(27)25(22(28)29-16-17-8-2-1-3-9-17)19(15-26)14-18-10-4-5-11-20(18)24-12-6-7-13-24/h1-5,8-11,19,26H,6-7,12-16H2,(H2,23,27)/t19-/m1/s1
InChIKeyWLESLLFYFHWLEP-LJQANCHMSA-N
MW397.48 g/mol
LogP2.91
Rot. Bonds7

About benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate

benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate (PubChem CID 140982504) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate
PubChem CID140982504
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namebenzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate
SMILESNC(=O)N(C(=O)OCc1ccccc1)[C@@H](CO)Cc1ccccc1N1CCCC1
InChIInChI=1S/C22H27N3O4/c23-21(27)25(22(28)29-16-17-8-2-1-3-9-17)19(15-26)14-18-10-4-5-11-20(18)24-12-6-7-13-24/h1-5,8-11,19,26H,6-7,12-16H2,(H2,23,27)/t19-/m1/s1
InChIKeyWLESLLFYFHWLEP-LJQANCHMSA-N
XLogP2.91
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-carbamoyl-N-[(2R)-1-phenyl-3-piperidin-1-yloxypropan-2-yl]carbamate
CID 70187024
benzyl 2-pyrrolidin-1-ylbenzoate
CID 168514928
tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 21221772
benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate
CID 57026029
(2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid
CID 170549753
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
1-(2-pyrrolidin-1-ylphenyl)butan-2-amine
CID 63787070
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
benzyl N-(2-iodophenyl)-N-piperidin-1-ylcarbamate
CID 165178384
2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate
CID 70284264
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 86739206

Frequently Asked Questions

What is the IUPAC name of benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate (CID 140982504) is benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate is NC(=O)N(C(=O)OCc1ccccc1)[C@@H](CO)Cc1ccccc1N1CCCC1.
What is the InChIKey of benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate?
The InChIKey is WLESLLFYFHWLEP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O4/c23-21(27)25(22(28)29-16-17-8-2-1-3-9-17)19(15-26)14-18-10-4-5-11-20(18)24-12-6-7-13-24/h1-5,8-11,19,26H,6-7,12-16H2,(H2,23,27)/t19-/m1/s1.
What are the key properties of benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate?
benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-carbamoyl-N-[(2R)-1-hydroxy-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 140982504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).