(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate

C14H19N3O5 — CID 58165148

IUPAC(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
SMILESCC(CCCCNC(=O)Oc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C14H19N3O5/c1-10(13(15)18)4-2-3-9-16-14(19)22-12-7-5-11(6-8-12)17(20)21/h5-8,10H,2-4,9H2,1H3,(H2,15,18)(H,16,19)
InChIKeyDLWUJVVJOAKYMB-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.97
Rot. Bonds8

About (4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate

(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate (PubChem CID 58165148) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is (4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
PubChem CID58165148
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
SMILESCC(CCCCNC(=O)Oc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C14H19N3O5/c1-10(13(15)18)4-2-3-9-16-14(19)22-12-7-5-11(6-8-12)17(20)21/h5-8,10H,2-4,9H2,1H3,(H2,15,18)(H,16,19)
InChIKeyDLWUJVVJOAKYMB-UHFFFAOYSA-N
XLogP1.97
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 86651439
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
(4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate
CID 58760913
(4-nitrophenyl) (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 56678909
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 100940890
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
ethyl 2,6-bis(4-nitroanilino)hexanoate
CID 58794811
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate?
The IUPAC name of (4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate (CID 58165148) is (4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate is CC(CCCCNC(=O)Oc1ccc([N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of (4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate?
The InChIKey is DLWUJVVJOAKYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-10(13(15)18)4-2-3-9-16-14(19)22-12-7-5-11(6-8-12)17(20)21/h5-8,10H,2-4,9H2,1H3,(H2,15,18)(H,16,19).
What are the key properties of (4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate?
(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate has a molecular weight of 309.32 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate is sourced from PubChem (CID 58165148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).