tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate

C12H24N2O2 — CID 70878490

IUPACtert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
SMILESCCN1CC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O2/c1-5-14-7-6-10(9-14)8-13-11(15)16-12(2,3)4/h10H,5-9H2,1-4H3,(H,13,15)/t10-/m0/s1
InChIKeyDZBAXLPJWTVUMP-JTQLQIEISA-N
MW228.34 g/mol
LogP1.85
Rot. Bonds3

About tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate (PubChem CID 70878490) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
PubChem CID70878490
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nametert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
SMILESCCN1CC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O2/c1-5-14-7-6-10(9-14)8-13-11(15)16-12(2,3)4/h10H,5-9H2,1-4H3,(H,13,15)/t10-/m0/s1
InChIKeyDZBAXLPJWTVUMP-JTQLQIEISA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
tert-butyl N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]carbamate
CID 66565988
tert-butyl N-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]carbamate
CID 124606498
tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885821
tert-butyl N-[[1-[2-(propylamino)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 83963319
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
tert-butyl N-[[1-[2-(propan-2-ylamino)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 83963126
tert-butyl N-[[(3R)-1-[5-(ethylcarbamoylamino)pentyl]pyrrolidin-3-yl]methyl]carbamate
CID 54146573
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate (CID 70878490) is tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate is CCN1CC[C@@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate?
The InChIKey is DZBAXLPJWTVUMP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O2/c1-5-14-7-6-10(9-14)8-13-11(15)16-12(2,3)4/h10H,5-9H2,1-4H3,(H,13,15)/t10-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate has a molecular weight of 228.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 70878490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).