tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate

C18H26N2O4 — CID 165341882

IUPACtert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCN(OCc2ccccc2)C1=O
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-15-11-7-8-12-20(16(15)21)23-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyQDTRACQCMJMRMM-HNNXBMFYSA-N
MW334.42 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate

tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate (PubChem CID 165341882) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
PubChem CID165341882
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCN(OCc2ccccc2)C1=O
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-15-11-7-8-12-20(16(15)21)23-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyQDTRACQCMJMRMM-HNNXBMFYSA-N
XLogP3.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate
CID 101191342
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
benzyl (NZ)-N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate
CID 87869730
benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate
CID 54569138
benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
CID 10668008
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
3-(methylamino)-1-phenylmethoxypyrrolidin-2-one
CID 69151134
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
CID 59969833

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate (CID 165341882) is tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCN(OCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate?
The InChIKey is QDTRACQCMJMRMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-15-11-7-8-12-20(16(15)21)23-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,19,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate?
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate is sourced from PubChem (CID 165341882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).