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

C18H26N2O4 — CID 67801118

IUPACmethyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-15-12-20(11-14(15)16(21)23-4)10-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyMDCRPZPQWWVTKY-CABCVRRESA-N
MW334.42 g/mol
LogP2.18
Rot. Bonds4

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

methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate (PubChem CID 67801118) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
PubChem CID67801118
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-15-12-20(11-14(15)16(21)23-4)10-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyMDCRPZPQWWVTKY-CABCVRRESA-N
XLogP2.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 73013256
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
methyl 1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]pyrrolidine-3-carboxylate
CID 129317518
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
CID 66693801
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate
CID 91155685
tert-butyl N-[1-benzyl-4-(4-bromobutanoylamino)pyrrolidin-3-yl]carbamate
CID 67133715
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
tert-butyl N-[(3R)-4-azido-1-benzylpyrrolidin-3-yl]carbamate
CID 146300594

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate (CID 67801118) is methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The InChIKey is MDCRPZPQWWVTKY-CABCVRRESA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-15-12-20(11-14(15)16(21)23-4)10-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 67801118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).