benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate

C19H21F2N3O5 — CID 150577920

IUPACbenzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)C(O)C(F)(F)CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H21F2N3O5/c20-19(21,12-23-18(26)29-11-14-4-2-1-3-5-14)17(25)16(22)10-13-6-8-15(9-7-13)24(27)28/h1-9,16-17,25H,10-12,22H2,(H,23,26)
InChIKeyINFDMVZHFPSLHO-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.39
Rot. Bonds9

About benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate

benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate (PubChem CID 150577920) has the molecular formula C19H21F2N3O5 and a molecular weight of 409.39 g/mol. Its IUPAC name is benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
PubChem CID150577920
Molecular FormulaC19H21F2N3O5
Molecular Weight409.39 g/mol
Exact Mass409.14
IUPAC Namebenzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)C(O)C(F)(F)CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H21F2N3O5/c20-19(21,12-23-18(26)29-11-14-4-2-1-3-5-14)17(25)16(22)10-13-6-8-15(9-7-13)24(27)28/h1-9,16-17,25H,10-12,22H2,(H,23,26)
InChIKeyINFDMVZHFPSLHO-UHFFFAOYSA-N
XLogP2.39
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
CID 150385913
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 57065463
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
benzyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]carbamate;hydrochloride
CID 69358558
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 160907290
benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
CID 175714509
benzyl N-(4-nitroanilino)carbamate
CID 101274161
benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
CID 135026679

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate?
The IUPAC name of benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate (CID 150577920) is benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate.
What is the SMILES notation for benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate?
The canonical SMILES for benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate is NC(Cc1ccc([N+](=O)[O-])cc1)C(O)C(F)(F)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate?
The InChIKey is INFDMVZHFPSLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O5/c20-19(21,12-23-18(26)29-11-14-4-2-1-3-5-14)17(25)16(22)10-13-6-8-15(9-7-13)24(27)28/h1-9,16-17,25H,10-12,22H2,(H,23,26).
What are the key properties of benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate?
benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate has a molecular weight of 409.39 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate is sourced from PubChem (CID 150577920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).