benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate

C20H24N2O5 — CID 73235221

IUPACbenzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate
SMILESCCC(CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H24N2O5/c1-2-18(13-23)22(20(25)27-15-17-11-7-4-8-12-17)21-19(24)26-14-16-9-5-3-6-10-16/h3-12,18,23H,2,13-15H2,1H3,(H,21,24)
InChIKeyGBKXZNFFILMGED-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.24
Rot. Bonds7

About benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 73235221) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID73235221
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namebenzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate
SMILESCCC(CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H24N2O5/c1-2-18(13-23)22(20(25)27-15-17-11-7-4-8-12-17)21-19(24)26-14-16-9-5-3-6-10-16/h3-12,18,23H,2,13-15H2,1H3,(H,21,24)
InChIKeyGBKXZNFFILMGED-UHFFFAOYSA-N
XLogP3.24
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate (CID 73235221) is benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate is CCC(CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is GBKXZNFFILMGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-2-18(13-23)22(20(25)27-15-17-11-7-4-8-12-17)21-19(24)26-14-16-9-5-3-6-10-16/h3-12,18,23H,2,13-15H2,1H3,(H,21,24).
What are the key properties of benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 372.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-hydroxybutan-2-yl)-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 73235221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).