tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate

C19H29NO4 — CID 87293410

IUPACtert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate
SMILESCCC(COC)N(Cc1cccc(CC=O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4/c1-6-17(14-23-5)20(18(22)24-19(2,3)4)13-16-9-7-8-15(12-16)10-11-21/h7-9,11-12,17H,6,10,13-14H2,1-5H3
InChIKeyYSNDPZGDNJOAFB-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.59
Rot. Bonds8

About tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate

tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate (PubChem CID 87293410) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate
PubChem CID87293410
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate
SMILESCCC(COC)N(Cc1cccc(CC=O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4/c1-6-17(14-23-5)20(18(22)24-19(2,3)4)13-16-9-7-8-15(12-16)10-11-21/h7-9,11-12,17H,6,10,13-14H2,1-5H3
InChIKeyYSNDPZGDNJOAFB-UHFFFAOYSA-N
XLogP3.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate (CID 87293410) is tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate is CCC(COC)N(Cc1cccc(CC=O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate?
The InChIKey is YSNDPZGDNJOAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-6-17(14-23-5)20(18(22)24-19(2,3)4)13-16-9-7-8-15(12-16)10-11-21/h7-9,11-12,17H,6,10,13-14H2,1-5H3.
What are the key properties of tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate?
tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate has a molecular weight of 335.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 87293410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).