tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate

C16H24N2O5 — CID 101396603

IUPACtert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H](CCCO)[N+](=O)[O-]
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(20)17-14(12-8-5-4-6-9-12)13(18(21)22)10-7-11-19/h4-6,8-9,13-14,19H,7,10-11H2,1-3H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyHIRSLTIBGJHUNE-UONOGXRCSA-N
MW324.38 g/mol
LogP2.67
Rot. Bonds7

About tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate

tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate (PubChem CID 101396603) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate
PubChem CID101396603
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Nametert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H](CCCO)[N+](=O)[O-]
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(20)17-14(12-8-5-4-6-9-12)13(18(21)22)10-7-11-19/h4-6,8-9,13-14,19H,7,10-11H2,1-3H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyHIRSLTIBGJHUNE-UONOGXRCSA-N
XLogP2.67
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.67
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-[(1S,2S)-3-hydroxy-2-methyl-1-phenylpropyl]carbamate
CID 102153759
[(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] trifluoromethanesulfonate
CID 101396604
(R)-N-Boc-3-amino-3-phenylpropan-1-ol
CID 7016521
(S)-Boc-3-Amino-3-phenylpropan-1-ol
CID 7172194
tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
CID 11623123
tert-butyl N-[(1R)-2-nitro-1-phenylethyl]carbamate
CID 12195079
tert-butyl N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 15280624
tert-butyl N-(2-nitro-1-phenylethyl)carbamate
CID 73033050
(S)-4-(Boc-amino)-4-phenyl-1-butanol
CID 101763805
tert-butyl N-[1-[3-fluoro-4-(nitrosomethyl)phenyl]-3-hydroxypropan-2-yl]carbamate
CID 165405604
tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate
CID 11475389
[(4S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate
CID 11538631

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate (CID 101396603) is tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H](CCCO)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate?
The InChIKey is HIRSLTIBGJHUNE-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-16(2,3)23-15(20)17-14(12-8-5-4-6-9-12)13(18(21)22)10-7-11-19/h4-6,8-9,13-14,19H,7,10-11H2,1-3H3,(H,17,20)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate?
tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate has a molecular weight of 324.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate is sourced from PubChem (CID 101396603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).