benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate

C16H23NO3 — CID 46939031

IUPACbenzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
SMILESCC(C)C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C16H23NO3/c1-12(2)8-14-9-17(10-15(14)18)16(19)20-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyRXBVRSCKRBETLC-GJZGRUSLSA-N
MW277.36 g/mol
LogP2.66
Rot. Bonds4

About benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate

benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate (PubChem CID 46939031) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
PubChem CID46939031
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namebenzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
SMILESCC(C)C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C16H23NO3/c1-12(2)8-14-9-17(10-15(14)18)16(19)20-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyRXBVRSCKRBETLC-GJZGRUSLSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 70944686
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate (CID 46939031) is benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate is CC(C)C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O.
What is the InChIKey of benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate?
The InChIKey is RXBVRSCKRBETLC-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)8-14-9-17(10-15(14)18)16(19)20-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate?
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 46939031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).