tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate

C22H34N2O4 — CID 118488060

IUPACtert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate
SMILESCC1CCCCN(C(=O)OC(C)(C)C)C1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H34N2O4/c1-17-10-8-9-15-24(21(26)28-22(2,3)4)19(17)13-14-23-20(25)27-16-18-11-6-5-7-12-18/h5-7,11-12,17,19H,8-10,13-16H2,1-4H3,(H,23,25)
InChIKeyXCSUIXUBKHYMIB-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate

tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate (PubChem CID 118488060) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate
PubChem CID118488060
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate
SMILESCC1CCCCN(C(=O)OC(C)(C)C)C1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H34N2O4/c1-17-10-8-9-15-24(21(26)28-22(2,3)4)19(17)13-14-23-20(25)27-16-18-11-6-5-7-12-18/h5-7,11-12,17,19H,8-10,13-16H2,1-4H3,(H,23,25)
InChIKeyXCSUIXUBKHYMIB-UHFFFAOYSA-N
XLogP4.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86604954
tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 159915089
tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 169118801
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate (CID 118488060) is tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate is CC1CCCCN(C(=O)OC(C)(C)C)C1CCNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate?
The InChIKey is XCSUIXUBKHYMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-17-10-8-9-15-24(21(26)28-22(2,3)4)19(17)13-14-23-20(25)27-16-18-11-6-5-7-12-18/h5-7,11-12,17,19H,8-10,13-16H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate?
tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate is sourced from PubChem (CID 118488060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).