tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate

C18H22ClN5O3 — CID 160702453

IUPACtert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)CCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C18H22ClN5O3/c1-18(2,3)27-17(26)23-9-8-15(23)16(25)7-4-12-10-13(19)5-6-14(12)24-11-20-21-22-24/h5-6,10-11,15H,4,7-9H2,1-3H3/t15-/m0/s1
InChIKeyNIJFWLLVUWSBLI-HNNXBMFYSA-N
MW391.86 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate (PubChem CID 160702453) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
PubChem CID160702453
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Nametert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)CCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C18H22ClN5O3/c1-18(2,3)27-17(26)23-9-8-15(23)16(25)7-4-12-10-13(19)5-6-14(12)24-11-20-21-22-24/h5-6,10-11,15H,4,7-9H2,1-3H3/t15-/m0/s1
InChIKeyNIJFWLLVUWSBLI-HNNXBMFYSA-N
XLogP2.83
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,4S)-2-[[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]carbamoyl]-4-(3-pyrazol-1-ylphenyl)piperidine-1-carboxylate;cis-(1R,3S)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-3-(3-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide
CID 158648692
(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
CID 157144853
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[(2R)-2-cyclopentyl-2-hydroxyacetyl]-1,2-oxazolidin-3-yl]propan-1-one
CID 58287727
(2,5-dioxopyrrolidin-1-yl) 3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoate
CID 163619946
(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide
CID 90881973
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-1,2-oxazolidin-3-yl]propan-1-one
CID 58287723
acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
CID 68844112
tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
CID 160858869
N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide
CID 123409227
tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate
CID 161189338
tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate
CID 155220695
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate (CID 160702453) is tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1C(=O)CCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate?
The InChIKey is NIJFWLLVUWSBLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-18(2,3)27-17(26)23-9-8-15(23)16(25)7-4-12-10-13(19)5-6-14(12)24-11-20-21-22-24/h5-6,10-11,15H,4,7-9H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate is sourced from PubChem (CID 160702453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).