[3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate

C15H21N3O5 — CID 175451018

IUPAC[3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(NC[C@@H]2CCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5/c1-15(2,3)17-14(19)23-10-4-5-12(13(8-10)18(20)21)16-9-11-6-7-22-11/h4-5,8,11,16H,6-7,9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyYPAGRQZVUVCFBP-NSHDSACASA-N
MW323.35 g/mol
LogP2.68
Rot. Bonds5

About [3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate

[3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate (PubChem CID 175451018) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is [3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
PubChem CID175451018
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name[3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(NC[C@@H]2CCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5/c1-15(2,3)17-14(19)23-10-4-5-12(13(8-10)18(20)21)16-9-11-6-7-22-11/h4-5,8,11,16H,6-7,9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyYPAGRQZVUVCFBP-NSHDSACASA-N
XLogP2.68
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
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

[3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
CID 175450962
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82835137
2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide
CID 9187125
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 7123560
benzyl 4-nitro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 178171681

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate?
The IUPAC name of [3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate (CID 175451018) is [3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1ccc(NC[C@@H]2CCO2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate?
The InChIKey is YPAGRQZVUVCFBP-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O5/c1-15(2,3)17-14(19)23-10-4-5-12(13(8-10)18(20)21)16-9-11-6-7-22-11/h4-5,8,11,16H,6-7,9H2,1-3H3,(H,17,19)/t11-/m0/s1.
What are the key properties of [3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate?
[3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate has a molecular weight of 323.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 175451018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).