tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate

C15H21N3O5 — CID 94097115

IUPACtert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1c(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-9-11(7-6-8-12(9)18(21)22)17-13(19)10(2)16-14(20)23-15(3,4)5/h6-8,10H,1-5H3,(H,16,20)(H,17,19)/t10-/m1/s1
InChIKeyIPOIJYWKLYQXMX-SNVBAGLBSA-N
MW323.35 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 94097115) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
PubChem CID94097115
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1c(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-9-11(7-6-8-12(9)18(21)22)17-13(19)10(2)16-14(20)23-15(3,4)5/h6-8,10H,1-5H3,(H,16,20)(H,17,19)/t10-/m1/s1
InChIKeyIPOIJYWKLYQXMX-SNVBAGLBSA-N
XLogP2.75
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.75
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-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84555359
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 56777668
2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 43908731
2-amino-3-methoxy-N-(2-methyl-3-nitrophenyl)propanamide
CID 81082853
CID 123183364
CID 123183364
2-(4-iodophenoxy)-N-(2-methyl-3-nitrophenyl)propanamide
CID 17358897
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
(2-methyl-3-nitrophenyl)urea
CID 22416531
(2S)-N-(2-methyl-3-nitrophenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 93488024

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate (CID 94097115) is tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate is Cc1c(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is IPOIJYWKLYQXMX-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-9-11(7-6-8-12(9)18(21)22)17-13(19)10(2)16-14(20)23-15(3,4)5/h6-8,10H,1-5H3,(H,16,20)(H,17,19)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 323.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 94097115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).