tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate

C16H29NO3 — CID 91000678

IUPACtert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate
SMILESCOC1(C2CCN(C(=O)OC(C)(C)C)C2)CCCCC1
InChIInChI=1S/C16H29NO3/c1-15(2,3)20-14(18)17-11-8-13(12-17)16(19-4)9-6-5-7-10-16/h13H,5-12H2,1-4H3
InChIKeyMUMQONVDEPJGPY-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate

tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate (PubChem CID 91000678) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate
PubChem CID91000678
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate
SMILESCOC1(C2CCN(C(=O)OC(C)(C)C)C2)CCCCC1
InChIInChI=1S/C16H29NO3/c1-15(2,3)20-14(18)17-11-8-13(12-17)16(19-4)9-6-5-7-10-16/h13H,5-12H2,1-4H3
InChIKeyMUMQONVDEPJGPY-UHFFFAOYSA-N
XLogP3.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Cyclohexylmethyl)-1-pyrrolidinecarboxylic acid, 1,1-dimethylethyl ester
CID 154290643
tert-butyl (2S)-2-(cyclohexylmethyl)pyrrolidine-1-carboxylate
CID 164667022
Tert-butyl 4-(hydroxymethyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 22417130
Tert-butyl 4-cyclohexyl-4-methoxy-1-piperidinecarboxylate
CID 22492894
(3S*,4S*)-3-Cyclohexylmethyl-4-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 57900572
(S)-3-((R)-cyclohexylhydroxymethyl)pyrrolidine-1-carboxylic acid t-butyl ester
CID 58104612
2-Cyclohexylpropan-2-yl pyrrolidine-1-carboxylate
CID 59148788
Tert-butyl-3-(cyclohexylmethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 59411493
Tert-butyl 2-methoxy-4-pentylpyrrolidine-1-carboxylate
CID 66820903
tert-butyl (3S)-3-[cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892088
tert-butyl 3-[(R)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892090
(S)-3-((S)-cyclohexylhydroxymethyl)pyrrolidine-1-carboxylic acid t-butyl ester
CID 66892172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate (CID 91000678) is tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate is COC1(C2CCN(C(=O)OC(C)(C)C)C2)CCCCC1.
What is the InChIKey of tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate?
The InChIKey is MUMQONVDEPJGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-15(2,3)20-14(18)17-11-8-13(12-17)16(19-4)9-6-5-7-10-16/h13H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methoxycyclohexyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91000678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).