tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate

C21H37NO3 — CID 91586086

IUPACtert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate
SMILESCOC1(C)CCC(CC2CC2)(C2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C21H37NO3/c1-19(2,3)25-18(23)22-13-8-17(15-22)21(14-16-6-7-16)11-9-20(4,24-5)10-12-21/h16-17H,6-15H2,1-5H3
InChIKeyIPBQYMDKGSBFDZ-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate

tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate (PubChem CID 91586086) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate
PubChem CID91586086
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Nametert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate
SMILESCOC1(C)CCC(CC2CC2)(C2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C21H37NO3/c1-19(2,3)25-18(23)22-13-8-17(15-22)21(14-16-6-7-16)11-9-20(4,24-5)10-12-21/h16-17H,6-15H2,1-5H3
InChIKeyIPBQYMDKGSBFDZ-UHFFFAOYSA-N
XLogP5.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 90957269
Tert-butyl 3-[8-(cyclopropylmethyl)-1,4-dioxaspiro[4.5]decan-8-yl]pyrrolidine-1-carboxylate
CID 91193583
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
Tert-butyl 3-[4-hydroxy-1-(2-methylcyclopropyl)cyclohexyl]pyrrolidine-1-carboxylate
CID 91486442
Tert-butyl 3-(4-hydroxy-1-propan-2-ylcyclohexyl)pyrrolidine-1-carboxylate
CID 91532503
Tert-butyl 3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 118327391
tert-butyl (3S)-3-(4-hydroxy-1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 149074072
tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
CID 163468759
tert-butyl (3S)-3-(4-methoxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
CID 163702385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate (CID 91586086) is tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate is COC1(C)CCC(CC2CC2)(C2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate?
The InChIKey is IPBQYMDKGSBFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3/c1-19(2,3)25-18(23)22-13-8-17(15-22)21(14-16-6-7-16)11-9-20(4,24-5)10-12-21/h16-17H,6-15H2,1-5H3.
What are the key properties of tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate has a molecular weight of 351.53 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91586086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).