benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate

C19H20BrNO3 — CID 114929893

IUPACbenzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
SMILESO=C(NC(CCc1ccccc1)C(=O)CBr)OCc1ccccc1
InChIInChI=1S/C19H20BrNO3/c20-13-18(22)17(12-11-15-7-3-1-4-8-15)21-19(23)24-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,23)
InChIKeyMFKCANQBNCKMDM-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.88
Rot. Bonds8

About benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate

benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate (PubChem CID 114929893) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
PubChem CID114929893
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Namebenzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
SMILESO=C(NC(CCc1ccccc1)C(=O)CBr)OCc1ccccc1
InChIInChI=1S/C19H20BrNO3/c20-13-18(22)17(12-11-15-7-3-1-4-8-15)21-19(23)24-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,23)
InChIKeyMFKCANQBNCKMDM-UHFFFAOYSA-N
XLogP3.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1-chloro-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929890
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate
CID 56996199
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
benzyl N-[1-[(1-hydrazinyl-3-hydroxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 165355789
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2S)-2-amino-N-[(3S)-2-oxo-5-phenyl-1-phenylmethoxypentan-3-yl]-4-phenylbutanamide;hydrochloride
CID 23551238
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
cyanomethyl (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-4-phenylbutanoate
CID 146337624
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate?
The IUPAC name of benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate (CID 114929893) is benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate.
What is the SMILES notation for benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate?
The canonical SMILES for benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate is O=C(NC(CCc1ccccc1)C(=O)CBr)OCc1ccccc1.
What is the InChIKey of benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate?
The InChIKey is MFKCANQBNCKMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c20-13-18(22)17(12-11-15-7-3-1-4-8-15)21-19(23)24-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,23).
What are the key properties of benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate?
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate has a molecular weight of 390.28 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate is sourced from PubChem (CID 114929893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).