benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C21H29NO6 — CID 58778468

IUPACbenzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H29NO6/c1-26-20(24)16-7-9-19(10-8-16)27-14-17-11-18(23)12-22(17)21(25)28-13-15-5-3-2-4-6-15/h2-6,16-19,23H,7-14H2,1H3/t16?,17-,18+,19?/m0/s1
InChIKeyBFMBLKWMLPZQDH-CXUOOODFSA-N
MW391.46 g/mol
LogP2.51
Rot. Bonds6

About benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 58778468) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID58778468
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namebenzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H29NO6/c1-26-20(24)16-7-9-19(10-8-16)27-14-17-11-18(23)12-22(17)21(25)28-13-15-5-3-2-4-6-15/h2-6,16-19,23H,7-14H2,1H3/t16?,17-,18+,19?/m0/s1
InChIKeyBFMBLKWMLPZQDH-CXUOOODFSA-N
XLogP2.51
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 58778468) is benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is BFMBLKWMLPZQDH-CXUOOODFSA-N. The full InChI is InChI=1S/C21H29NO6/c1-26-20(24)16-7-9-19(10-8-16)27-14-17-11-18(23)12-22(17)21(25)28-13-15-5-3-2-4-6-15/h2-6,16-19,23H,7-14H2,1H3/t16?,17-,18+,19?/m0/s1.
What are the key properties of benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58778468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).