benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C23H35NO6 — CID 162418686

IUPACbenzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)CC(CC1OCCO1)C[C@H]1CN(C(=O)OCc2ccccc2)[C@H](CO)[C@@H]1O
InChIInChI=1S/C23H35NO6/c1-16(2)10-18(12-21-28-8-9-29-21)11-19-13-24(20(14-25)22(19)26)23(27)30-15-17-6-4-3-5-7-17/h3-7,16,18-22,25-26H,8-15H2,1-2H3/t18?,19-,20+,22+/m0/s1
InChIKeyNAUOYZDHGFRTBI-VUQHFHAFSA-N
MW421.53 g/mol
LogP2.79
Rot. Bonds9

About benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162418686) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID162418686
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Namebenzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)CC(CC1OCCO1)C[C@H]1CN(C(=O)OCc2ccccc2)[C@H](CO)[C@@H]1O
InChIInChI=1S/C23H35NO6/c1-16(2)10-18(12-21-28-8-9-29-21)11-19-13-24(20(14-25)22(19)26)23(27)30-15-17-6-4-3-5-7-17/h3-7,16,18-22,25-26H,8-15H2,1-2H3/t18?,19-,20+,22+/m0/s1
InChIKeyNAUOYZDHGFRTBI-VUQHFHAFSA-N
XLogP2.79
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 162418686) is benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)CC(CC1OCCO1)C[C@H]1CN(C(=O)OCc2ccccc2)[C@H](CO)[C@@H]1O.
What is the InChIKey of benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NAUOYZDHGFRTBI-VUQHFHAFSA-N. The full InChI is InChI=1S/C23H35NO6/c1-16(2)10-18(12-21-28-8-9-29-21)11-19-13-24(20(14-25)22(19)26)23(27)30-15-17-6-4-3-5-7-17/h3-7,16,18-22,25-26H,8-15H2,1-2H3/t18?,19-,20+,22+/m0/s1.
What are the key properties of benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 421.53 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162418686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).