tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate

C18H33N3O4 — CID 91166895

IUPACtert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCN(CCCN2CCOCC2)C1=O
InChIInChI=1S/C18H33N3O4/c1-18(2,3)25-17(23)19-15-7-4-5-9-21(16(15)22)10-6-8-20-11-13-24-14-12-20/h15H,4-14H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyHPTFUTLZYQEWOW-HNNXBMFYSA-N
MW355.48 g/mol
LogP1.61
Rot. Bonds5

About tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate

tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate (PubChem CID 91166895) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate
PubChem CID91166895
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Nametert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCN(CCCN2CCOCC2)C1=O
InChIInChI=1S/C18H33N3O4/c1-18(2,3)25-17(23)19-15-7-4-5-9-21(16(15)22)10-6-8-20-11-13-24-14-12-20/h15H,4-14H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyHPTFUTLZYQEWOW-HNNXBMFYSA-N
XLogP1.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
CID 59969833
ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 10615174
tert-butyl N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 72533232
chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 165439966
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[1-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-2-oxopiperidin-3-yl]carbamate
CID 150972693
tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate
CID 21101908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate (CID 91166895) is tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCN(CCCN2CCOCC2)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate?
The InChIKey is HPTFUTLZYQEWOW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-18(2,3)25-17(23)19-15-7-4-5-9-21(16(15)22)10-6-8-20-11-13-24-14-12-20/h15H,4-14H2,1-3H3,(H,19,23)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate?
tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate has a molecular weight of 355.48 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate is sourced from PubChem (CID 91166895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).