tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate

C14H18N2O5 — CID 67280728

IUPACtert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2cc([N+](=O)[O-])ccc2C[C@@H]1O
InChIInChI=1S/C14H18N2O5/c1-14(2,3)21-13(18)15-12-10-7-9(16(19)20)5-4-8(10)6-11(12)17/h4-5,7,11-12,17H,6H2,1-3H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyZZTJACWAXREGNS-RYUDHWBXSA-N
MW294.31 g/mol
LogP2.08
Rot. Bonds2

About tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 67280728) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID67280728
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Nametert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2cc([N+](=O)[O-])ccc2C[C@@H]1O
InChIInChI=1S/C14H18N2O5/c1-14(2,3)21-13(18)15-12-10-7-9(16(19)20)5-4-8(10)6-11(12)17/h4-5,7,11-12,17H,6H2,1-3H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyZZTJACWAXREGNS-RYUDHWBXSA-N
XLogP2.08
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.08
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'}

Analyze tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide
CID 134871769
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
2-methyl-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 142039244
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 91100420
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
CID 113267947
tert-butyl N-[(1R,2S)-2-(3-nitrophenyl)cyclopropyl]carbamate
CID 20666535
tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034199
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate (CID 67280728) is tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2cc([N+](=O)[O-])ccc2C[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is ZZTJACWAXREGNS-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2,3)21-13(18)15-12-10-7-9(16(19)20)5-4-8(10)6-11(12)17/h4-5,7,11-12,17H,6H2,1-3H3,(H,15,18)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 294.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 67280728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).