tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate

C13H26N2O2 — CID 125117061

IUPACtert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1CN
InChIInChI=1S/C13H26N2O2/c1-10-9-15(7-5-6-11(10)8-14)12(16)17-13(2,3)4/h10-11H,5-9,14H2,1-4H3/t10-,11-/m1/s1
InChIKeyIDRNXYCTWDYUQX-GHMZBOCLSA-N
MW242.36 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate

tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate (PubChem CID 125117061) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
PubChem CID125117061
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nametert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1CN
InChIInChI=1S/C13H26N2O2/c1-10-9-15(7-5-6-11(10)8-14)12(16)17-13(2,3)4/h10-11H,5-9,14H2,1-4H3/t10-,11-/m1/s1
InChIKeyIDRNXYCTWDYUQX-GHMZBOCLSA-N
XLogP2.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 3-(2-aminoethoxy)piperidine-1-carboxylate
CID 66563853
tert-butyl 3-(3-amino-2-oxopropyl)piperidine-1-carboxylate
CID 82380599

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate (CID 125117061) is tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1CN.
What is the InChIKey of tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate?
The InChIKey is IDRNXYCTWDYUQX-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10-9-15(7-5-6-11(10)8-14)12(16)17-13(2,3)4/h10-11H,5-9,14H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate?
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate has a molecular weight of 242.36 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate is sourced from PubChem (CID 125117061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).