cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H25N3O4 — CID 122066905

IUPACcis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C17H25N3O4/c1-4-20-8-7-18-14(20)13-10(6-5-9-24-13)19-15(21)11-12(16(22)23)17(11,2)3/h7-8,10-13H,4-6,9H2,1-3H3,(H,19,21)(H,22,23)/t10-,11-,12+,13-/m0/s1
InChIKeyDCHGUGACKGSBNS-RVMXOQNASA-N
MW335.40 g/mol
LogP1.60
Rot. Bonds5

About cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066905) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066905
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namecis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C17H25N3O4/c1-4-20-8-7-18-14(20)13-10(6-5-9-24-13)19-15(21)11-12(16(22)23)17(11,2)3/h7-8,10-13H,4-6,9H2,1-3H3,(H,19,21)(H,22,23)/t10-,11-,12+,13-/m0/s1
InChIKeyDCHGUGACKGSBNS-RVMXOQNASA-N
XLogP1.60
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid 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

N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 136581065
5-(dimethylamino)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrazine-2-carboxamide
CID 127967879
trans-(1R,2R)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 138017013
4-ethyl-N-[(2R,3R)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyridine-2-carboxamide
CID 136588223
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]oxan-3-amine
CID 129400618
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide
CID 126794220
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
CID 128993767
[5-[[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]amino]methyl]furan-2-yl]methanol
CID 128970916
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]imidazo[1,2-a]pyridine-7-carboxamide
CID 128986150
N-cyclopentyl-6-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]amino]pyridazine-3-carboxamide
CID 154736600
5-ethyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]furan-2-carboxamide
CID 128986202
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]-5-methyl-1,2,4-oxadiazole-3-carboxamide
CID 128977398

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066905) is cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DCHGUGACKGSBNS-RVMXOQNASA-N. The full InChI is InChI=1S/C17H25N3O4/c1-4-20-8-7-18-14(20)13-10(6-5-9-24-13)19-15(21)11-12(16(22)23)17(11,2)3/h7-8,10-13H,4-6,9H2,1-3H3,(H,19,21)(H,22,23)/t10-,11-,12+,13-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).