(pentan-2-ylamino) formate

C6H13NO2 — CID 18006117

IUPAC(pentan-2-ylamino) formate
SMILESCCCC(C)NOC=O
InChIInChI=1S/C6H13NO2/c1-3-4-6(2)7-9-5-8/h5-7H,3-4H2,1-2H3
InChIKeyKHEDJLXFFJYOCQ-UHFFFAOYSA-N
MW131.18 g/mol
LogP0.85
Rot. Bonds5

About (pentan-2-ylamino) formate

(pentan-2-ylamino) formate (PubChem CID 18006117) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is (pentan-2-ylamino) formate.

Molecular Properties

Compound Name(pentan-2-ylamino) formate
PubChem CID18006117
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name(pentan-2-ylamino) formate
SMILESCCCC(C)NOC=O
InChIInChI=1S/C6H13NO2/c1-3-4-6(2)7-9-5-8/h5-7H,3-4H2,1-2H3
InChIKeyKHEDJLXFFJYOCQ-UHFFFAOYSA-N
XLogP0.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(butan-2-ylamino) formate
CID 18006096
1,2-bis[(2S)-pentan-2-yl]hydrazine
CID 92556919
(2R)-N-chloropentan-2-amine
CID 88575991
N-methylpentan-2-amine;hydrochloride
CID 42919600
ethane;(2S)-N-methylpentan-2-amine
CID 143603159
2-(2-methylpropylamino)oxypentanal
CID 23150391
N-ethoxyoctan-2-amine
CID 82709858
N-pentan-2-ylmethanesulfinamide
CID 123141718
(2S)-2-(ethoxyamino)propanal
CID 173309058
N-pentan-2-ylundecanamide
CID 173258559
1-(butylamino)ethyl formate
CID 57004590
N-(1-methoxypropan-2-yl)pentan-2-amine
CID 43191929

Frequently Asked Questions

What is the IUPAC name of (pentan-2-ylamino) formate?
The IUPAC name of (pentan-2-ylamino) formate (CID 18006117) is (pentan-2-ylamino) formate.
What is the SMILES notation for (pentan-2-ylamino) formate?
The canonical SMILES for (pentan-2-ylamino) formate is CCCC(C)NOC=O.
What is the InChIKey of (pentan-2-ylamino) formate?
The InChIKey is KHEDJLXFFJYOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-3-4-6(2)7-9-5-8/h5-7H,3-4H2,1-2H3.
What are the key properties of (pentan-2-ylamino) formate?
(pentan-2-ylamino) formate has a molecular weight of 131.18 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (pentan-2-ylamino) formate is sourced from PubChem (CID 18006117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).