tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate

C12H24N2O4 — CID 142104824

IUPACtert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate
SMILESCC(C)(C)OC(=O)NCC1CCCN1.COC=O
InChIInChI=1S/C10H20N2O2.C2H4O2/c1-10(2,3)14-9(13)12-7-8-5-4-6-11-8;1-4-2-3/h8,11H,4-7H2,1-3H3,(H,12,13);2H,1H3
InChIKeyOEMBJAZZEOOWJM-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.05
Rot. Bonds3

About tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate

tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate (PubChem CID 142104824) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate.

Molecular Properties

Compound Nametert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate
PubChem CID142104824
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Nametert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate
SMILESCC(C)(C)OC(=O)NCC1CCCN1.COC=O
InChIInChI=1S/C10H20N2O2.C2H4O2/c1-10(2,3)14-9(13)12-7-8-5-4-6-11-8;1-4-2-3/h8,11H,4-7H2,1-3H3,(H,12,13);2H,1H3
InChIKeyOEMBJAZZEOOWJM-UHFFFAOYSA-N
XLogP1.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate 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-[[2-(piperidin-2-ylmethylamino)cyclopentyl]methyl]carbamate
CID 107251466
tert-butyl N-[2-(pyrrolidin-2-ylmethylamino)butyl]carbamate
CID 107250997
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-[[(2R,4R)-4-methoxypiperidin-2-yl]methyl]carbamate
CID 97184307
tert-butyl N-[[2-(1-pyrrolidin-2-ylpropan-2-ylamino)cyclopentyl]methyl]carbamate
CID 107251471
tert-butyl N-[2-(piperidin-2-ylmethylamino)propyl]carbamate
CID 107248267
2,2-dimethyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 62542506
tert-butyl N-[[(2R,3S)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
CID 154442495
tert-butyl N-[(1-oxo-1,4-thiazinan-3-yl)methyl]carbamate
CID 83488313
tert-butyl N-[2-(piperidin-2-ylmethylamino)cycloheptyl]carbamate
CID 107244141
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl 2-formyl-3-pyrrolidin-2-ylpropanoate
CID 23223865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate?
The IUPAC name of tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate (CID 142104824) is tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate.
What is the SMILES notation for tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate?
The canonical SMILES for tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate is CC(C)(C)OC(=O)NCC1CCCN1.COC=O.
What is the InChIKey of tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate?
The InChIKey is OEMBJAZZEOOWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2.C2H4O2/c1-10(2,3)14-9(13)12-7-8-5-4-6-11-8;1-4-2-3/h8,11H,4-7H2,1-3H3,(H,12,13);2H,1H3.
What are the key properties of tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate?
tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate has a molecular weight of 260.33 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate is sourced from PubChem (CID 142104824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).