tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate

C12H21NO3 — CID 134874479

IUPACtert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=C=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-11(2,3)9(7-8-14)13-10(15)16-12(4,5)6/h7,9H,1-6H3,(H,13,15)/t9-/m1/s1
InChIKeyXVDHCISRTXSOKB-SECBINFHSA-N
MW227.30 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate

tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate (PubChem CID 134874479) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate
PubChem CID134874479
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=C=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-11(2,3)9(7-8-14)13-10(15)16-12(4,5)6/h7,9H,1-6H3,(H,13,15)/t9-/m1/s1
InChIKeyXVDHCISRTXSOKB-SECBINFHSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate (CID 134874479) is tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=C=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate?
The InChIKey is XVDHCISRTXSOKB-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)9(7-8-14)13-10(15)16-12(4,5)6/h7,9H,1-6H3,(H,13,15)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate?
tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4,4-dimethyl-1-oxopent-1-en-3-yl]carbamate is sourced from PubChem (CID 134874479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).