benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

C16H24N2O3 — CID 154462312

IUPACbenzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)O[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-14-10-18(9-13(14)17)15(19)20-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11,17H2,1-3H3/t13-,14-/m1/s1
InChIKeyTYRKWRICDDUVMI-ZIAGYGMSSA-N
MW292.38 g/mol
LogP2.15
Rot. Bonds3

About benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (PubChem CID 154462312) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
PubChem CID154462312
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namebenzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)O[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-14-10-18(9-13(14)17)15(19)20-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11,17H2,1-3H3/t13-,14-/m1/s1
InChIKeyTYRKWRICDDUVMI-ZIAGYGMSSA-N
XLogP2.15
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate
CID 177342463
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (CID 154462312) is benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is CC(C)(C)O[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N.
What is the InChIKey of benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The InChIKey is TYRKWRICDDUVMI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-14-10-18(9-13(14)17)15(19)20-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11,17H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154462312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).