tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate

C18H33NO3 — CID 163702385

IUPACtert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCOC1(C)CCC(C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H33NO3/c1-16(2,3)22-15(20)19-12-7-14(13-19)17(4)8-10-18(5,21-6)11-9-17/h14H,7-13H2,1-6H3/t14-,17?,18?/m1/s1
InChIKeyKCDKRGPNHPPJDG-RWBZWWBESA-N
MW311.47 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate (PubChem CID 163702385) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
PubChem CID163702385
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCOC1(C)CCC(C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H33NO3/c1-16(2,3)22-15(20)19-12-7-14(13-19)17(4)8-10-18(5,21-6)11-9-17/h14H,7-13H2,1-6H3/t14-,17?,18?/m1/s1
InChIKeyKCDKRGPNHPPJDG-RWBZWWBESA-N
XLogP4.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-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 (3aS,6aR)-4'-tert-butylspiro[3a,4,5,6a-tetrahydrodioxolo[3,4-b]pyrrole-3,1'-cyclohexane]-6-carboxylate
CID 154716121
2-Cyclohexylpropan-2-yl pyrrolidine-1-carboxylate
CID 59148788
2-(3,7-Dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl pyrrolidine-1-carboxylate
CID 66827346
tert-butyl (3R)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 70224314
tert-Butyl 8-(hydroxymethyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 71630733
Tert-butyl 3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 77798433
Tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 90957269
Tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate
CID 91000678
Tert-butyl 3-[1-(cyclopropylmethyl)-4-hydroxycyclohexyl]pyrrolidine-1-carboxylate
CID 91276601
Tert-butyl 3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
CID 91287576
Tert-butyl 3-[4-methoxy-4-methyl-1-(1-methylcyclobutyl)cyclohexyl]pyrrolidine-1-carboxylate
CID 91432892
Tert-butyl 3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
CID 91440173

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate (CID 163702385) is tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate is COC1(C)CCC(C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate?
The InChIKey is KCDKRGPNHPPJDG-RWBZWWBESA-N. The full InChI is InChI=1S/C18H33NO3/c1-16(2,3)22-15(20)19-12-7-14(13-19)17(4)8-10-18(5,21-6)11-9-17/h14H,7-13H2,1-6H3/t14-,17?,18?/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163702385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).