benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate

C23H28N2O7 — CID 135014417

IUPACbenzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC1(C)OC[C@H](C(CO)N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C23H28N2O7/c1-23(2)31-16-20(32-23)19(13-26)25(22(28)30-15-18-11-7-4-8-12-18)24-21(27)29-14-17-9-5-3-6-10-17/h3-12,19-20,26H,13-16H2,1-2H3,(H,24,27)/t19?,20-/m1/s1
InChIKeyJTAQKXSHVNWFPL-GFOWMXPYSA-N
MW444.48 g/mol
LogP2.98
Rot. Bonds7

About benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 135014417) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID135014417
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Namebenzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC1(C)OC[C@H](C(CO)N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C23H28N2O7/c1-23(2)31-16-20(32-23)19(13-26)25(22(28)30-15-18-11-7-4-8-12-18)24-21(27)29-14-17-9-5-3-6-10-17/h3-12,19-20,26H,13-16H2,1-2H3,(H,24,27)/t19?,20-/m1/s1
InChIKeyJTAQKXSHVNWFPL-GFOWMXPYSA-N
XLogP2.98
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate (CID 135014417) is benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate is CC1(C)OC[C@H](C(CO)N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is JTAQKXSHVNWFPL-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-23(2)31-16-20(32-23)19(13-26)25(22(28)30-15-18-11-7-4-8-12-18)24-21(27)29-14-17-9-5-3-6-10-17/h3-12,19-20,26H,13-16H2,1-2H3,(H,24,27)/t19?,20-/m1/s1.
What are the key properties of benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 444.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 135014417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).