tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate

C15H21N3O5 — CID 19104095

IUPACtert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate
SMILESCN(C)C(=O)CN(C(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5/c1-15(2,3)23-14(20)17(10-13(19)16(4)5)11-7-6-8-12(9-11)18(21)22/h6-9H,10H2,1-5H3
InChIKeyVADHVESUYVWAMH-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.42
Rot. Bonds4

About tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate

tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate (PubChem CID 19104095) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate
PubChem CID19104095
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate
SMILESCN(C)C(=O)CN(C(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O5/c1-15(2,3)23-14(20)17(10-13(19)16(4)5)11-7-6-8-12(9-11)18(21)22/h6-9H,10H2,1-5H3
InChIKeyVADHVESUYVWAMH-UHFFFAOYSA-N
XLogP2.42
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
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

methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate
CID 121223954
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734
2-methoxy-N-methyl-N-(3-nitrophenyl)acetamide
CID 140995398
tert-butyl N-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]carbamate
CID 143488453
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
N-methyl-N-(3-nitrophenyl)butanamide
CID 12033690
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid
CID 69067890
2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
CID 174539428
2-(N-benzoyl-3-nitroanilino)acetic acid
CID 14484971
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate
CID 90908175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate?
The IUPAC name of tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate (CID 19104095) is tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate is CN(C)C(=O)CN(C(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate?
The InChIKey is VADHVESUYVWAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-15(2,3)23-14(20)17(10-13(19)16(4)5)11-7-6-8-12(9-11)18(21)22/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate?
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate has a molecular weight of 323.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate is sourced from PubChem (CID 19104095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).