tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate

C21H25NO4 — CID 156706671

IUPACtert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC=O)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22(13-8-14-23)16-17-9-7-12-19(15-17)25-18-10-5-4-6-11-18/h4-7,9-12,14-15H,8,13,16H2,1-3H3
InChIKeyUDQIEFWWPJLFDF-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.80
Rot. Bonds7

About tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate

tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate (PubChem CID 156706671) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate
PubChem CID156706671
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nametert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC=O)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22(13-8-14-23)16-17-9-7-12-19(15-17)25-18-10-5-4-6-11-18/h4-7,9-12,14-15H,8,13,16H2,1-3H3
InChIKeyUDQIEFWWPJLFDF-UHFFFAOYSA-N
XLogP4.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.80
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

tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate
CID 156706633
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 154080815
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
tert-butyl N-benzyl-N-[(E)-5-methoxypent-3-enyl]carbamate
CID 131241133
tert-butyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 177239913
tert-butyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 168818010
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate (CID 156706671) is tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate is CC(C)(C)OC(=O)N(CCC=O)Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate?
The InChIKey is UDQIEFWWPJLFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22(13-8-14-23)16-17-9-7-12-19(15-17)25-18-10-5-4-6-11-18/h4-7,9-12,14-15H,8,13,16H2,1-3H3.
What are the key properties of tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate?
tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate has a molecular weight of 355.43 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate is sourced from PubChem (CID 156706671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).