tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate

C12H21NO4 — CID 145422739

IUPACtert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate
SMILESCC1(CC(C=O)NC(=O)OC(C)(C)C)COC1
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-9(6-14)5-12(4)7-16-8-12/h6,9H,5,7-8H2,1-4H3,(H,13,15)
InChIKeyKBJYQIVVIQNRMQ-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.51
Rot. Bonds4

About tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate

tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate (PubChem CID 145422739) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate
PubChem CID145422739
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate
SMILESCC1(CC(C=O)NC(=O)OC(C)(C)C)COC1
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-9(6-14)5-12(4)7-16-8-12/h6,9H,5,7-8H2,1-4H3,(H,13,15)
InChIKeyKBJYQIVVIQNRMQ-UHFFFAOYSA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
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tert-butyl N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]carbamate
CID 167481864
tert-butyl N-(1-oxohex-4-en-2-yl)carbamate
CID 71437064
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 20684799
tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate
CID 174201322
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate
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tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate
CID 45092144
methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamic acid
CID 87845937
tert-butyl N-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamate
CID 123979140
tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate (CID 145422739) is tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate is CC1(CC(C=O)NC(=O)OC(C)(C)C)COC1.
What is the InChIKey of tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate?
The InChIKey is KBJYQIVVIQNRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-9(6-14)5-12(4)7-16-8-12/h6,9H,5,7-8H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate has a molecular weight of 243.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-methyloxetan-3-yl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 145422739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).