tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate

C20H30N2O4 — CID 137424963

IUPACtert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)22-12-7-10-16(11-13-22)14-21-18(23)25-15-17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,21,23)
InChIKeyGPZZFWMMMYPOEY-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate

tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate (PubChem CID 137424963) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
PubChem CID137424963
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nametert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)22-12-7-10-16(11-13-22)14-21-18(23)25-15-17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,21,23)
InChIKeyGPZZFWMMMYPOEY-UHFFFAOYSA-N
XLogP3.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-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 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
CID 54293223
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
propan-2-yl 3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 143244812
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate (CID 137424963) is tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate?
The InChIKey is GPZZFWMMMYPOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-20(2,3)26-19(24)22-12-7-10-16(11-13-22)14-21-18(23)25-15-17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate?
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate is sourced from PubChem (CID 137424963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).