tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

C17H31NO3 — CID 91420962

IUPACtert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CC2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C17H31NO3/c1-17(2,3)21-16(20)18-10-14(15(11-18)12-19)9-13-7-5-4-6-8-13/h13-15,19H,4-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyUVQKHKDSYHWMNO-HUUCEWRRSA-N
MW297.44 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 91420962) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID91420962
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CC2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C17H31NO3/c1-17(2,3)21-16(20)18-10-14(15(11-18)12-19)9-13-7-5-4-6-8-13/h13-15,19H,4-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyUVQKHKDSYHWMNO-HUUCEWRRSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-cyclopentyl-4-hydroxypiperidine-1-carboxylate
CID 83825984
3-[(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic Acid t-Butyl Ester
CID 58104610
(R)-3-[(S)-(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic acid t-butyl ester
CID 66892198
tert-butyl (3R)-3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892199
tert-butyl 3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892200
tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 123927447
tert-butyl (5S,6S)-6-[(3S)-3-hydroxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
CID 139114533
Tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 115048842
Tert-butyl 3-(4,4-difluoro-1-hydroxycyclohexyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 165845410
tert-butyl (3R,4S)-3-fluoro-3-(hydroxymethyl)-4-propyl-pyrrolidine-1-carboxylate
CID 177788922
Tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 11000987
Tert-butyl 4-(hydroxymethyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 22417130

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 91420962) is tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CC2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is UVQKHKDSYHWMNO-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H31NO3/c1-17(2,3)21-16(20)18-10-14(15(11-18)12-19)9-13-7-5-4-6-8-13/h13-15,19H,4-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(cyclohexylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91420962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).