2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate

C13H26N2O2 — CID 166848189

IUPAC2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
SMILESCCCCC(C)(C)OC(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C13H26N2O2/c1-4-5-7-13(2,3)17-12(16)15-8-6-11(9-14)10-15/h11H,4-10,14H2,1-3H3/t11-/m0/s1
InChIKeyAEWMICGOCRBSMM-NSHDSACASA-N
MW242.36 g/mol
LogP2.37
Rot. Bonds5

About 2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate

2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate (PubChem CID 166848189) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
PubChem CID166848189
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
SMILESCCCCC(C)(C)OC(=O)N1CC[C@@H](CN)C1
InChIInChI=1S/C13H26N2O2/c1-4-5-7-13(2,3)17-12(16)15-8-6-11(9-14)10-15/h11H,4-10,14H2,1-3H3/t11-/m0/s1
InChIKeyAEWMICGOCRBSMM-NSHDSACASA-N
XLogP2.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
1-(5-amino-2-methylpentan-2-yl)oxycarbonylpiperidine-4-carboxylic acid
CID 70832750
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942
tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 71751710
tert-butyl 3-[[di(nonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 129286225
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
3-(aminomethyl)-N-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
CID 82508766
(1-amino-2-methylpropan-2-yl) 3-methoxypyrrolidine-1-carboxylate
CID 70427418
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806

Frequently Asked Questions

What is the IUPAC name of 2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate (CID 166848189) is 2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate is CCCCC(C)(C)OC(=O)N1CC[C@@H](CN)C1.
What is the InChIKey of 2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate?
The InChIKey is AEWMICGOCRBSMM-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-5-7-13(2,3)17-12(16)15-8-6-11(9-14)10-15/h11H,4-10,14H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate?
2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate has a molecular weight of 242.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexan-2-yl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166848189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).