benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate

C18H20N2O5 — CID 18417543

IUPACbenzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
SMILESO=C(NC(Cc1ccccc1)C(O)C[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C18H20N2O5/c21-17(12-20(23)24)16(11-14-7-3-1-4-8-14)19-18(22)25-13-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13H2,(H,19,22)
InChIKeyVVNDYKGBEUVPRU-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.16
Rot. Bonds8

About benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate

benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate (PubChem CID 18417543) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
PubChem CID18417543
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namebenzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
SMILESO=C(NC(Cc1ccccc1)C(O)C[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C18H20N2O5/c21-17(12-20(23)24)16(11-14-7-3-1-4-8-14)19-18(22)25-13-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13H2,(H,19,22)
InChIKeyVVNDYKGBEUVPRU-UHFFFAOYSA-N
XLogP2.16
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
CID 71519985
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10653038
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate?
The IUPAC name of benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate (CID 18417543) is benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate?
The canonical SMILES for benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate is O=C(NC(Cc1ccccc1)C(O)C[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate?
The InChIKey is VVNDYKGBEUVPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c21-17(12-20(23)24)16(11-14-7-3-1-4-8-14)19-18(22)25-13-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13H2,(H,19,22).
What are the key properties of benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate?
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate has a molecular weight of 344.37 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate is sourced from PubChem (CID 18417543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).