tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate

C13H27N3O2 — CID 70931463

IUPACtert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(CCN)CC1
InChIInChI=1S/C13H27N3O2/c1-13(2,3)18-12(17)15-11-5-4-8-16(9-6-11)10-7-14/h11H,4-10,14H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyALHDWVIQSVYGFM-NSHDSACASA-N
MW257.38 g/mol
LogP1.32
Rot. Bonds3

About tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate

tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate (PubChem CID 70931463) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate
PubChem CID70931463
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Nametert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(CCN)CC1
InChIInChI=1S/C13H27N3O2/c1-13(2,3)18-12(17)15-11-5-4-8-16(9-6-11)10-7-14/h11H,4-10,14H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyALHDWVIQSVYGFM-NSHDSACASA-N
XLogP1.32
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate (CID 70931463) is tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(CCN)CC1.
What is the InChIKey of tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate?
The InChIKey is ALHDWVIQSVYGFM-NSHDSACASA-N. The full InChI is InChI=1S/C13H27N3O2/c1-13(2,3)18-12(17)15-11-5-4-8-16(9-6-11)10-7-14/h11H,4-10,14H2,1-3H3,(H,15,17)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate?
tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate has a molecular weight of 257.38 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate is sourced from PubChem (CID 70931463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).