1-(carboxyamino)butylcarbamic acid

C6H12N2O4 — CID 174487694

IUPAC1-(carboxyamino)butylcarbamic acid
SMILESCCCC(NC(=O)O)NC(=O)O
InChIInChI=1S/C6H12N2O4/c1-2-3-4(7-5(9)10)8-6(11)12/h4,7-8H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyXOESVVPLKZTRHQ-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.65
Rot. Bonds4

About 1-(carboxyamino)butylcarbamic acid

1-(carboxyamino)butylcarbamic acid (PubChem CID 174487694) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-(carboxyamino)butylcarbamic acid.

Molecular Properties

Compound Name1-(carboxyamino)butylcarbamic acid
PubChem CID174487694
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name1-(carboxyamino)butylcarbamic acid
SMILESCCCC(NC(=O)O)NC(=O)O
InChIInChI=1S/C6H12N2O4/c1-2-3-4(7-5(9)10)8-6(11)12/h4,7-8H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyXOESVVPLKZTRHQ-UHFFFAOYSA-N
XLogP0.65
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-(methoxycarbonylamino)butyl]carbamate
CID 174942846
[(4S)-1-hydroxyheptan-4-yl]carbamic acid
CID 87839547
(1-bromo-2-ethylpentyl)carbamic acid
CID 88764800
(1-bromo-2-ethylpentyl)carbamic acid;hydrobromide
CID 88764799
tetracosan-7-ylcarbamic acid
CID 174971308
3-hydroxyhexanoic acid;methane
CID 175209406
1-bromopropylcarbamic acid;hydrobromide
CID 88751632
1-aminohexylcarbamic acid
CID 19696912
2-oxoheptan-3-ylcarbamic acid
CID 87957715
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
7-(carboxyamino)octan-2-ylcarbamic acid
CID 146545695
diethyl 2-(2-propylpentanoylamino)propanedioate
CID 82989756

Frequently Asked Questions

What is the IUPAC name of 1-(carboxyamino)butylcarbamic acid?
The IUPAC name of 1-(carboxyamino)butylcarbamic acid (CID 174487694) is 1-(carboxyamino)butylcarbamic acid.
What is the SMILES notation for 1-(carboxyamino)butylcarbamic acid?
The canonical SMILES for 1-(carboxyamino)butylcarbamic acid is CCCC(NC(=O)O)NC(=O)O.
What is the InChIKey of 1-(carboxyamino)butylcarbamic acid?
The InChIKey is XOESVVPLKZTRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-2-3-4(7-5(9)10)8-6(11)12/h4,7-8H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 1-(carboxyamino)butylcarbamic acid?
1-(carboxyamino)butylcarbamic acid has a molecular weight of 176.17 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxyamino)butylcarbamic acid is sourced from PubChem (CID 174487694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).