benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate

C25H34N2O6 — CID 177005812

IUPACbenzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1([C@@H](O)C#CC2CCCN2C(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H34N2O6/c1-24(2,3)33-23(30)27-15-8-11-20(27)12-13-21(28)25(31-4)14-16-26(18-25)22(29)32-17-19-9-6-5-7-10-19/h5-7,9-10,20-21,28H,8,11,14-18H2,1-4H3/t20?,21-,25?/m0/s1
InChIKeyNEQUIXULBJTGMO-JQJXBVGUSA-N
MW458.56 g/mol
LogP3.18
Rot. Bonds4

About benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate

benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate (PubChem CID 177005812) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate
PubChem CID177005812
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Namebenzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1([C@@H](O)C#CC2CCCN2C(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H34N2O6/c1-24(2,3)33-23(30)27-15-8-11-20(27)12-13-21(28)25(31-4)14-16-26(18-25)22(29)32-17-19-9-6-5-7-10-19/h5-7,9-10,20-21,28H,8,11,14-18H2,1-4H3/t20?,21-,25?/m0/s1
InChIKeyNEQUIXULBJTGMO-JQJXBVGUSA-N
XLogP3.18
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 14771966
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
(2r,3r,4r)-N-benzyloxylcarbonyl-4-benzyloxy-2-fluoromethyl-3-hydroxyl-pyrrolidine
CID 129713817
Benzyl 2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 85248335
(3R,4R)-Benzyl 3,4-dihydroxypyrrolidine-1-carboxylate
CID 10331712
Benzyl 2,3-dihydroxypyrrolidine-1-carboxylate
CID 11075455
1-Pyrrolidinecarboxylic acid, 3,4-dihydroxy-, phenylmethyl ester, cis-
CID 14771965
tert-Butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyloxazolidine-3-carboxylate
CID 58420330
benzyl (2S,4R)-2-(hydroxymethyl)-4-(1-methylcyclobutyl)oxypyrrolidine-1-carboxylate
CID 144223185
Benzyl 5-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 390240
4-Hydroxy-3-(2-hydroxy-2-phenylethyl)-4,5,5-trimethyl-1,3-oxazolidin-2-one
CID 4267998
(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551879

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate (CID 177005812) is benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate is COC1([C@@H](O)C#CC2CCCN2C(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate?
The InChIKey is NEQUIXULBJTGMO-JQJXBVGUSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-24(2,3)33-23(30)27-15-8-11-20(27)12-13-21(28)25(31-4)14-16-26(18-25)22(29)32-17-19-9-6-5-7-10-19/h5-7,9-10,20-21,28H,8,11,14-18H2,1-4H3/t20?,21-,25?/m0/s1.
What are the key properties of benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate?
benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(1S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynyl]-3-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 177005812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).