methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride

C12H23ClN2O4 — CID 136589522

IUPACmethyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CNC[C@H]1CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H22N2O4.ClH/c1-12(2,3)18-11(16)14-6-8-5-13-7-9(8)10(15)17-4;/h8-9,13H,5-7H2,1-4H3,(H,14,16);1H/t8-,9+;/m0./s1
InChIKeyVYBCWJFFNNZVBO-OULXEKPRSA-N
MW294.78 g/mol
LogP0.94
Rot. Bonds3

About methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride

methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 136589522) has the molecular formula C12H23ClN2O4 and a molecular weight of 294.78 g/mol. Its IUPAC name is methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride
PubChem CID136589522
Molecular FormulaC12H23ClN2O4
Molecular Weight294.78 g/mol
Exact Mass294.13
IUPAC Namemethyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CNC[C@H]1CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H22N2O4.ClH/c1-12(2,3)18-11(16)14-6-8-5-13-7-9(8)10(15)17-4;/h8-9,13H,5-7H2,1-4H3,(H,14,16);1H/t8-,9+;/m0./s1
InChIKeyVYBCWJFFNNZVBO-OULXEKPRSA-N
XLogP0.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride 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

2-Tert-butyl 8-methyl 2,6-diazaspiro[3.4]octane-2,8-dicarboxylate
CID 121207767
1-Tert-butyl 3-ethyl 4-aminopyrrolidine-1,3-dicarboxylate hydrochloride
CID 53396174
Methyl 3-((((tert-butoxy)carbonyl)amino)methyl)pyrrolidine-3-carboxylate
CID 131844996
4-({[(Tert-butoxy)carbonyl]amino}methyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 138046196
6-Tert-butyl 8-methyl 2,6-diazaspiro(3.4)octane-6,8-dicarboxylate hydrochloride
CID 166000113
rac-methyl (3R,4R)-4-({[(tert-butoxy)carbonyl]amino}methyl)pyrrolidine-3-carboxylate
CID 105532702
Methyl 4-({[(tert-butoxy)carbonyl]amino}methyl)-3-fluoropyrrolidine-3-carboxylate
CID 138008231
rac-methyl (3R,4R)-4-({[(tert-butoxy)carbonyl]amino}methyl)-3-fluoropyrrolidine-3-carboxylate
CID 138040333
rac-methyl(3R,4S)-4-({[(tert-butoxy)carbonyl]amino}methyl)pyrrolidine-3-carboxylate,trifluoroaceticacid
CID 155973233
6-Tert-butyl 8-methyl 2,6-diazaspiro[3.4]octane-6,8-dicarboxylate
CID 165999094
3-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid
CID 177800890
tert-butyl N-[4-[(2-oxooxolan-3-yl)methylamino]butyl]carbamate
CID 101722291

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride (CID 136589522) is methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@@H]1CNC[C@H]1CNC(=O)OC(C)(C)C.Cl.
What is the InChIKey of methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is VYBCWJFFNNZVBO-OULXEKPRSA-N. The full InChI is InChI=1S/C12H22N2O4.ClH/c1-12(2,3)18-11(16)14-6-8-5-13-7-9(8)10(15)17-4;/h8-9,13H,5-7H2,1-4H3,(H,14,16);1H/t8-,9+;/m0./s1.
What are the key properties of methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride?
methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 294.78 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 136589522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).