tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate

C18H27N3O4 — CID 51031274

IUPACtert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCN2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-12(13-6-8-14(24-5)9-7-13)19-16(22)15-10-11-21(15)20-17(23)25-18(2,3)4/h6-9,12,15H,10-11H2,1-5H3,(H,19,22)(H,20,23)/t12-,15+/m1/s1
InChIKeyRQYYRKTXTMHBRF-DOMZBBRYSA-N
MW349.43 g/mol
LogP2.39
Rot. Bonds5

About tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate

tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate (PubChem CID 51031274) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate
PubChem CID51031274
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCN2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-12(13-6-8-14(24-5)9-7-13)19-16(22)15-10-11-21(15)20-17(23)25-18(2,3)4/h6-9,12,15H,10-11H2,1-5H3,(H,19,22)(H,20,23)/t12-,15+/m1/s1
InChIKeyRQYYRKTXTMHBRF-DOMZBBRYSA-N
XLogP2.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2R)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]cyclobutyl]carbamate
CID 42611530
tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 99770668
trans-(1S,2S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 27450158
tert-butyl 4-[[1-(4-methoxyphenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113250404
(3S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970387
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921975
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 97105682
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
N-[1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 17330111
tert-butyl N-[1-(4-cyclopropylphenyl)ethyl]carbamate
CID 71758365
tert-butyl N-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103390477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate (CID 51031274) is tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate is COc1ccc([C@@H](C)NC(=O)[C@@H]2CCN2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate?
The InChIKey is RQYYRKTXTMHBRF-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(13-6-8-14(24-5)9-7-13)19-16(22)15-10-11-21(15)20-17(23)25-18(2,3)4/h6-9,12,15H,10-11H2,1-5H3,(H,19,22)(H,20,23)/t12-,15+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate?
tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate is sourced from PubChem (CID 51031274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).