tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate

C15H21FN2O4 — CID 165405604

IUPACtert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)Cc1ccc(CN=O)c(F)c1
InChIInChI=1S/C15H21FN2O4/c1-15(2,3)22-14(20)18-12(9-19)6-10-4-5-11(8-17-21)13(16)7-10/h4-5,7,12,19H,6,8-9H2,1-3H3,(H,18,20)
InChIKeyRNGJPQQXPNSSEC-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.52
Rot. Bonds6

About tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 165405604) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate
PubChem CID165405604
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Nametert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)Cc1ccc(CN=O)c(F)c1
InChIInChI=1S/C15H21FN2O4/c1-15(2,3)22-14(20)18-12(9-19)6-10-4-5-11(8-17-21)13(16)7-10/h4-5,7,12,19H,6,8-9H2,1-3H3,(H,18,20)
InChIKeyRNGJPQQXPNSSEC-UHFFFAOYSA-N
XLogP2.52
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 2733675
Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
CID 7016461
Carbamic acid, (1-(hydroxymethyl)-2-phenylethyl)-, ethyl ester
CID 209004
tert-butyl N-((1S)-1-(3-fluorophenyl)-2-hydroxyethyl)carbamate
CID 66763747
Carbamic acid, N-((1R)-2-(1,1'-biphenyl)-4-YL-1-(hydroxymethyl)ethyl)-, 1,1-dimethylethyl ester
CID 71511817
tert-butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 7019371
N-Boc-DL-phenylalaninol
CID 545866
tert-Butyl (2-hydroxy-1-phenylethyl)carbamate
CID 5050210
(S)-2-((N-tert-Butoxycarbonyl)amino)-2-phenylethanol
CID 7016462
tert-butyl N-((2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl)carbamate
CID 22874327
tert-butyl N-[(2R)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 69232747
(S)-[1-(3-fluoro-phenyl)-3-hydroxy-propyl]-carbamic acid tert-butyl ester
CID 27281789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate (CID 165405604) is tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)Cc1ccc(CN=O)c(F)c1.
What is the InChIKey of tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is RNGJPQQXPNSSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-15(2,3)22-14(20)18-12(9-19)6-10-4-5-11(8-17-21)13(16)7-10/h4-5,7,12,19H,6,8-9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 312.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 165405604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).