[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C18H23N5O3 — CID 2535920

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H23N5O3/c1-12-4-3-5-16(13(12)2)20-17(24)10-26-18(25)14-6-8-15(9-7-14)23-11-19-21-22-23/h6-9,11-13,16H,3-5,10H2,1-2H3,(H,20,24)/t12-,13+,16+/m0/s1
InChIKeySWVHDJRQBDSBSD-WOSRLPQWSA-N
MW357.41 g/mol
LogP1.76
Rot. Bonds5

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2535920) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2535920
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H23N5O3/c1-12-4-3-5-16(13(12)2)20-17(24)10-26-18(25)14-6-8-15(9-7-14)23-11-19-21-22-23/h6-9,11-13,16H,3-5,10H2,1-2H3,(H,20,24)/t12-,13+,16+/m0/s1
InChIKeySWVHDJRQBDSBSD-WOSRLPQWSA-N
XLogP1.76
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate with MolForge

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Related Compounds

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 98764714
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 11929431
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 11907720
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 11902522
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 11907176
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 11919406
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 51724214
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 71900165

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 2535920) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is SWVHDJRQBDSBSD-WOSRLPQWSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12-4-3-5-16(13(12)2)20-17(24)10-26-18(25)14-6-8-15(9-7-14)23-11-19-21-22-23/h6-9,11-13,16H,3-5,10H2,1-2H3,(H,20,24)/t12-,13+,16+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 357.41 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2535920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).