tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate

C16H29N3O5 — CID 95352084

IUPACtert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate
SMILESCOCCN(CC(=O)N[C@H]1CCCCNC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O5/c1-16(2,3)24-15(22)19(9-10-23-4)11-13(20)18-12-7-5-6-8-17-14(12)21/h12H,5-11H2,1-4H3,(H,17,21)(H,18,20)/t12-/m0/s1
InChIKeyDWDFSZKANOLYEL-LBPRGKRZSA-N
MW343.42 g/mol
LogP0.65
Rot. Bonds6

About tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate

tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate (PubChem CID 95352084) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate
PubChem CID95352084
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Nametert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate
SMILESCOCCN(CC(=O)N[C@H]1CCCCNC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O5/c1-16(2,3)24-15(22)19(9-10-23-4)11-13(20)18-12-7-5-6-8-17-14(12)21/h12H,5-11H2,1-4H3,(H,17,21)(H,18,20)/t12-/m0/s1
InChIKeyDWDFSZKANOLYEL-LBPRGKRZSA-N
XLogP0.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate (CID 95352084) is tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate is COCCN(CC(=O)N[C@H]1CCCCNC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate?
The InChIKey is DWDFSZKANOLYEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-16(2,3)24-15(22)19(9-10-23-4)11-13(20)18-12-7-5-6-8-17-14(12)21/h12H,5-11H2,1-4H3,(H,17,21)(H,18,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate?
tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate has a molecular weight of 343.42 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methoxyethyl)-N-[2-oxo-2-[[(3S)-2-oxoazepan-3-yl]amino]ethyl]carbamate is sourced from PubChem (CID 95352084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).