octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate

C13H25NO2 — CID 115451042

IUPACoctan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate
SMILESCCCCCCC(C)OC(=O)C1(CN)CC1
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-11(2)16-12(15)13(10-14)8-9-13/h11H,3-10,14H2,1-2H3
InChIKeyZJSDDCOCKHRDKZ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.63
Rot. Bonds8

About octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate

octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate (PubChem CID 115451042) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate
PubChem CID115451042
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameoctan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate
SMILESCCCCCCC(C)OC(=O)C1(CN)CC1
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-11(2)16-12(15)13(10-14)8-9-13/h11H,3-10,14H2,1-2H3
InChIKeyZJSDDCOCKHRDKZ-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
decan-2-yl 8-aminooctanoate
CID 15889565
undecan-2-yl 6-aminohexanoate
CID 11324717
1-methoxypropan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451059
octan-2-yl 2-(1-aminocyclopentyl)acetate
CID 64700419
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
dodecan-2-yl carbamate
CID 87166225
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
nonan-2-yl carbamate
CID 19093303
hexadecan-2-yl (2S)-2,6-diaminohexanoate
CID 56638028
nonan-2-yl undecanoate
CID 87368690

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate?
The IUPAC name of octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate (CID 115451042) is octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate?
The canonical SMILES for octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate is CCCCCCC(C)OC(=O)C1(CN)CC1.
What is the InChIKey of octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate?
The InChIKey is ZJSDDCOCKHRDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-5-6-7-11(2)16-12(15)13(10-14)8-9-13/h11H,3-10,14H2,1-2H3.
What are the key properties of octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate?
octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 1-(aminomethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 115451042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).