tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate

C14H21NO3 — CID 165468013

IUPACtert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate
SMILESC#CCN(CC(=O)CC1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-8-15(13(17)18-14(2,3)4)10-12(16)9-11-6-7-11/h1,11H,6-10H2,2-4H3
InChIKeyHKRMMINMUVXXJX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate

tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate (PubChem CID 165468013) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate
PubChem CID165468013
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate
SMILESC#CCN(CC(=O)CC1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-8-15(13(17)18-14(2,3)4)10-12(16)9-11-6-7-11/h1,11H,6-10H2,2-4H3
InChIKeyHKRMMINMUVXXJX-UHFFFAOYSA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(cyclobutylmethyl)-N-prop-2-ynylcarbamate
CID 132851274
tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine
CID 158412865
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
tert-butyl N-(3-cyclobutyl-2-oxopropyl)-N-methylcarbamate
CID 165466706
butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 87489537
methyl N-(cyclopropylmethyl)-N-prop-2-ynylcarbamate
CID 115549687
(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 123734179
tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate
CID 102176875
tert-butyl N-tert-butyl-N-(2-cyclopropyl-2-oxoethyl)carbamate
CID 165464888
tert-butyl N-(2-cyclopentyl-2-oxoethyl)-N-ethylcarbamate
CID 165468490
1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea
CID 115549872
tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate
CID 165471654

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate (CID 165468013) is tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate is C#CCN(CC(=O)CC1CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate?
The InChIKey is HKRMMINMUVXXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-8-15(13(17)18-14(2,3)4)10-12(16)9-11-6-7-11/h1,11H,6-10H2,2-4H3.
What are the key properties of tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate?
tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate has a molecular weight of 251.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate is sourced from PubChem (CID 165468013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).