tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate

C11H19NO3 — CID 177370647

IUPACtert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate
SMILESC#CCOC(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-7-8-14-9(2)12(6)10(13)15-11(3,4)5/h1,9H,8H2,2-6H3
InChIKeyBYOJFVMZUXCXPD-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.85
Rot. Bonds3

About tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate

tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate (PubChem CID 177370647) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate
PubChem CID177370647
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate
SMILESC#CCOC(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-7-8-14-9(2)12(6)10(13)15-11(3,4)5/h1,9H,8H2,2-6H3
InChIKeyBYOJFVMZUXCXPD-UHFFFAOYSA-N
XLogP1.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid
CID 147861674
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 4639500
2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylic acid
CID 137406959
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
tert-butyl N-(4-chloro-3-oxobutan-2-yl)-N-methylcarbamate
CID 104701196
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate (CID 177370647) is tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate is C#CCOC(C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate?
The InChIKey is BYOJFVMZUXCXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7-8-14-9(2)12(6)10(13)15-11(3,4)5/h1,9H,8H2,2-6H3.
What are the key properties of tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate?
tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate has a molecular weight of 213.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(1-prop-2-ynoxyethyl)carbamate is sourced from PubChem (CID 177370647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).