methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate

C9H18N2O2 — CID 58899640

IUPACmethyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(NC(C)C)CCNC1
InChIInChI=1S/C9H18N2O2/c1-7(2)11-9(8(12)13-3)4-5-10-6-9/h7,10-11H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyJKCDVNBBHOXIMB-VIFPVBQESA-N
MW186.25 g/mol
LogP-0.11
Rot. Bonds3

About methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate

methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate (PubChem CID 58899640) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate
PubChem CID58899640
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Namemethyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(NC(C)C)CCNC1
InChIInChI=1S/C9H18N2O2/c1-7(2)11-9(8(12)13-3)4-5-10-6-9/h7,10-11H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyJKCDVNBBHOXIMB-VIFPVBQESA-N
XLogP-0.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate (CID 58899640) is methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate is COC(=O)[C@]1(NC(C)C)CCNC1.
What is the InChIKey of methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate?
The InChIKey is JKCDVNBBHOXIMB-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(2)11-9(8(12)13-3)4-5-10-6-9/h7,10-11H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate?
methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate has a molecular weight of 186.25 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(propan-2-ylamino)pyrrolidine-3-carboxylate is sourced from PubChem (CID 58899640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).