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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Related Compounds

tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane
CID 143651489
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylcarbamic acid
CID 90951819
tert-butyl N-[1-(2-ethylsulfanylethyl)piperidin-4-yl]carbamate
CID 69118169
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-(1-acetylazepan-4-yl)carbamate
CID 123656997
tert-butyl N-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 156865630
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]carbamate
CID 171852591
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
CID 166867024
tert-butyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66565985
[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid
CID 174605400

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).