tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate

C18H27NO3 — CID 146629993

IUPACtert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
SMILESCC(C)(C=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-17(2,3)22-16(21)19(12-11-18(4,5)14-20)13-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3
InChIKeyZSKSHKBZRKKQKT-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.04
Rot. Bonds6

About tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate

tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate (PubChem CID 146629993) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
PubChem CID146629993
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
SMILESCC(C)(C=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-17(2,3)22-16(21)19(12-11-18(4,5)14-20)13-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3
InChIKeyZSKSHKBZRKKQKT-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 154080815
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-[(E)-5-methoxypent-3-enyl]carbamate
CID 131241133
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate (CID 146629993) is tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate is CC(C)(C=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate?
The InChIKey is ZSKSHKBZRKKQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-17(2,3)22-16(21)19(12-11-18(4,5)14-20)13-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3.
What are the key properties of tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate?
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate has a molecular weight of 305.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate is sourced from PubChem (CID 146629993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).