benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate

C24H37NO6 — CID 170008522

IUPACbenzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate
SMILESCC(C)CC(CC1OCCO1)C[C@H]1CN(CC(=O)OCc2ccccc2)[C@H](CO)[C@@H]1O
InChIInChI=1S/C24H37NO6/c1-17(2)10-19(12-23-29-8-9-30-23)11-20-13-25(21(15-26)24(20)28)14-22(27)31-16-18-6-4-3-5-7-18/h3-7,17,19-21,23-24,26,28H,8-16H2,1-2H3/t19?,20-,21+,24+/m0/s1
InChIKeyASOFRJNFCPIHLQ-VSTGDIJJSA-N
MW435.56 g/mol
LogP2.20
Rot. Bonds11

About benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate

benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate (PubChem CID 170008522) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate
PubChem CID170008522
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Namebenzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate
SMILESCC(C)CC(CC1OCCO1)C[C@H]1CN(CC(=O)OCc2ccccc2)[C@H](CO)[C@@H]1O
InChIInChI=1S/C24H37NO6/c1-17(2)10-19(12-23-29-8-9-30-23)11-20-13-25(21(15-26)24(20)28)14-22(27)31-16-18-6-4-3-5-7-18/h3-7,17,19-21,23-24,26,28H,8-16H2,1-2H3/t19?,20-,21+,24+/m0/s1
InChIKeyASOFRJNFCPIHLQ-VSTGDIJJSA-N
XLogP2.20
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate?
The IUPAC name of benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate (CID 170008522) is benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate is CC(C)CC(CC1OCCO1)C[C@H]1CN(CC(=O)OCc2ccccc2)[C@H](CO)[C@@H]1O.
What is the InChIKey of benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate?
The InChIKey is ASOFRJNFCPIHLQ-VSTGDIJJSA-N. The full InChI is InChI=1S/C24H37NO6/c1-17(2)10-19(12-23-29-8-9-30-23)11-20-13-25(21(15-26)24(20)28)14-22(27)31-16-18-6-4-3-5-7-18/h3-7,17,19-21,23-24,26,28H,8-16H2,1-2H3/t19?,20-,21+,24+/m0/s1.
What are the key properties of benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate?
benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate has a molecular weight of 435.56 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 170008522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).