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

C19H28N2O5 — CID 73013256

IUPACmethyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2ccc(OC)cc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(23)20-16-12-21(11-15(16)17(22)25-5)10-13-6-8-14(24-4)9-7-13/h6-9,15-16H,10-12H2,1-5H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyDLGIXTUIPXACGO-JKSUJKDBSA-N
MW364.44 g/mol
LogP2.19
Rot. Bonds5

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

methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate (PubChem CID 73013256) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
PubChem CID73013256
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Namemethyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2ccc(OC)cc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(23)20-16-12-21(11-15(16)17(22)25-5)10-13-6-8-14(24-4)9-7-13/h6-9,15-16H,10-12H2,1-5H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyDLGIXTUIPXACGO-JKSUJKDBSA-N
XLogP2.19
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
methyl 1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]pyrrolidine-3-carboxylate
CID 129317518
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate (CID 73013256) is methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(Cc2ccc(OC)cc2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The InChIKey is DLGIXTUIPXACGO-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-19(2,3)26-18(23)20-16-12-21(11-15(16)17(22)25-5)10-13-6-8-14(24-4)9-7-13/h6-9,15-16H,10-12H2,1-5H3,(H,20,23)/t15-,16+/m0/s1.
What are the key properties of methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 73013256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).