benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid

C15H21NO5 — CID 67222098

IUPACbenzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid
SMILESCC1(C)OC[C@H]([C@H](CO)N(Cc2ccccc2)C(=O)O)O1
InChIInChI=1S/C15H21NO5/c1-15(2)20-10-13(21-15)12(9-17)16(14(18)19)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-10H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyQMWQIDMUDNSRLV-QWHCGFSZSA-N
MW295.33 g/mol
LogP1.68
Rot. Bonds5

About benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid

benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid (PubChem CID 67222098) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid
PubChem CID67222098
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Namebenzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid
SMILESCC1(C)OC[C@H]([C@H](CO)N(Cc2ccccc2)C(=O)O)O1
InChIInChI=1S/C15H21NO5/c1-15(2)20-10-13(21-15)12(9-17)16(14(18)19)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-10H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyQMWQIDMUDNSRLV-QWHCGFSZSA-N
XLogP1.68
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid?
The IUPAC name of benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid (CID 67222098) is benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid.
What is the SMILES notation for benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid?
The canonical SMILES for benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid is CC1(C)OC[C@H]([C@H](CO)N(Cc2ccccc2)C(=O)O)O1.
What is the InChIKey of benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid?
The InChIKey is QMWQIDMUDNSRLV-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2)20-10-13(21-15)12(9-17)16(14(18)19)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-10H2,1-2H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid?
benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid has a molecular weight of 295.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamic acid is sourced from PubChem (CID 67222098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).