[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid

C15H21NO5 — CID 67221524

IUPAC[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
SMILESCC1(C)OC[C@@H](C(NC(=O)O)[C@@H](O)Cc2ccccc2)O1
InChIInChI=1S/C15H21NO5/c1-15(2)20-9-12(21-15)13(16-14(18)19)11(17)8-10-6-4-3-5-7-10/h3-7,11-13,16-17H,8-9H2,1-2H3,(H,18,19)/t11-,12-,13?/m0/s1
InChIKeyKUJCBDOGJDALFK-VYAYZGMFSA-N
MW295.33 g/mol
LogP1.38
Rot. Bonds5

About [(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid

[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid (PubChem CID 67221524) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is [(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
PubChem CID67221524
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
SMILESCC1(C)OC[C@@H](C(NC(=O)O)[C@@H](O)Cc2ccccc2)O1
InChIInChI=1S/C15H21NO5/c1-15(2)20-9-12(21-15)13(16-14(18)19)11(17)8-10-6-4-3-5-7-10/h3-7,11-13,16-17H,8-9H2,1-2H3,(H,18,19)/t11-,12-,13?/m0/s1
InChIKeyKUJCBDOGJDALFK-VYAYZGMFSA-N
XLogP1.38
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid?
The IUPAC name of [(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid (CID 67221524) is [(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid?
The canonical SMILES for [(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid is CC1(C)OC[C@@H](C(NC(=O)O)[C@@H](O)Cc2ccccc2)O1.
What is the InChIKey of [(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid?
The InChIKey is KUJCBDOGJDALFK-VYAYZGMFSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2)20-9-12(21-15)13(16-14(18)19)11(17)8-10-6-4-3-5-7-10/h3-7,11-13,16-17H,8-9H2,1-2H3,(H,18,19)/t11-,12-,13?/m0/s1.
What are the key properties of [(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid?
[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid has a molecular weight of 295.33 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 67221524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).