tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate

C10H18N2O2 — CID 82658144

IUPACtert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
SMILES[C-]#[N+]CC(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-8(7-11-5)12(6)9(13)14-10(2,3)4/h8H,7H2,1-4,6H3
InChIKeyQXEUESSFQRRTTO-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate

tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate (PubChem CID 82658144) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
PubChem CID82658144
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
SMILES[C-]#[N+]CC(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-8(7-11-5)12(6)9(13)14-10(2,3)4/h8H,7H2,1-4,6H3
InChIKeyQXEUESSFQRRTTO-UHFFFAOYSA-N
XLogP2.16
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate 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

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-[4-[methyl(propan-2-yl)amino]pentan-2-yl]carbamate
CID 146561682
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate
CID 158622061
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
tert-butyl N-methyl-N-[(2R)-1-oxopentan-2-yl]carbamate
CID 143576868
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 4639500

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate (CID 82658144) is tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate is [C-]#[N+]CC(C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate?
The InChIKey is QXEUESSFQRRTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-8(7-11-5)12(6)9(13)14-10(2,3)4/h8H,7H2,1-4,6H3.
What are the key properties of tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate?
tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate has a molecular weight of 198.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 82658144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).