(4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate

C15H13FN2O4 — CID 86718069

IUPAC(4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1
InChIInChI=1S/C15H13FN2O4/c1-10(11-3-2-4-12(16)9-11)17-15(19)22-14-7-5-13(6-8-14)18(20)21/h2-10H,1H3,(H,17,19)/t10-/m0/s1
InChIKeyYKSAXCGYESYRLT-JTQLQIEISA-N
MW304.28 g/mol
LogP3.58
Rot. Bonds4

About (4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate

(4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate (PubChem CID 86718069) has the molecular formula C15H13FN2O4 and a molecular weight of 304.28 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
PubChem CID86718069
Molecular FormulaC15H13FN2O4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Name(4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1
InChIInChI=1S/C15H13FN2O4/c1-10(11-3-2-4-12(16)9-11)17-15(19)22-14-7-5-13(6-8-14)18(20)21/h2-10H,1H3,(H,17,19)/t10-/m0/s1
InChIKeyYKSAXCGYESYRLT-JTQLQIEISA-N
XLogP3.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4-nitrophenyl) N-[(1S)-1-(3-chlorophenyl)ethyl]carbamate
CID 86718082
(4-nitrophenyl) N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]carbamate
CID 155749569
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
(4-nitrophenyl) N-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]carbamate
CID 166049398
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
(2R)-2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81364932
2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365596
(4-nitrophenyl) N-(1-imidazo[1,2-a]pyridin-5-ylethyl)carbamate
CID 166049440
phenyl N-[(1R)-1-(3-methylphenyl)ethyl]carbamate
CID 81360922
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
(4-nitrophenyl) N-(2,6-difluorobenzoyl)carbamate
CID 57286081
1-[1-(3-fluorophenyl)ethyl]-3-propan-2-ylurea
CID 47015065

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate (CID 86718069) is (4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate is C[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1.
What is the InChIKey of (4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate?
The InChIKey is YKSAXCGYESYRLT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13FN2O4/c1-10(11-3-2-4-12(16)9-11)17-15(19)22-14-7-5-13(6-8-14)18(20)21/h2-10H,1H3,(H,17,19)/t10-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate?
(4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate has a molecular weight of 304.28 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 86718069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).