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

C17H31NO3 — CID 163468759

IUPACtert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCC1(O)CCC(C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C17H31NO3/c1-15(2,3)21-14(19)18-11-6-13(12-18)16(4)7-9-17(5,20)10-8-16/h13,20H,6-12H2,1-5H3/t13-,16?,17?/m1/s1
InChIKeyBUVYUIBIJOZBOO-NVPAJSRCSA-N
MW297.44 g/mol
LogP3.57
Rot. Bonds1

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

tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate (PubChem CID 163468759) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
PubChem CID163468759
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCC1(O)CCC(C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C17H31NO3/c1-15(2,3)21-14(19)18-11-6-13(12-18)16(4)7-9-17(5,20)10-8-16/h13,20H,6-12H2,1-5H3/t13-,16?,17?/m1/s1
InChIKeyBUVYUIBIJOZBOO-NVPAJSRCSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(Tert-butoxy)carbonyl]-2-azaspiro[4.5]decane-8-carboxylic acid
CID 71317657
Tert-butyl 4-(hydroxymethyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 22417130
Tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate
CID 23388699
(3S*,4S*)-3-Cyclohexylmethyl-4-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 57900572
Tert-butyl-3-(cyclohexylmethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 59411493
Tert-butyl 3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 68836293
tert-Butyl 8-(hydroxymethyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 71630733
tert-butyl N-ethyl-N-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]carbamate
CID 90745543
Tert-butyl 3-(1-ethyl-4-methoxy-4-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 90957269
tert-butyl N-ethyl-N-[2-(4-hydroxy-1,4-dimethylcyclohexyl)ethyl]carbamate
CID 91195816
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate (CID 163468759) is tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate is CC1(O)CCC(C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate?
The InChIKey is BUVYUIBIJOZBOO-NVPAJSRCSA-N. The full InChI is InChI=1S/C17H31NO3/c1-15(2,3)21-14(19)18-11-6-13(12-18)16(4)7-9-17(5,20)10-8-16/h13,20H,6-12H2,1-5H3/t13-,16?,17?/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-hydroxy-1,4-dimethylcyclohexyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163468759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).