methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate

C9H17NO2 — CID 15516053

IUPACmethyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC[C@@H]1C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)7-4-5-10-8(7)9(11)12-3/h6-8,10H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyGVHWEFYSGMOSKP-SFYZADRCSA-N
MW171.24 g/mol
LogP0.79
Rot. Bonds2

About methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate

methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 15516053) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID15516053
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC[C@@H]1C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)7-4-5-10-8(7)9(11)12-3/h6-8,10H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyGVHWEFYSGMOSKP-SFYZADRCSA-N
XLogP0.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate (CID 15516053) is methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@H]1NCC[C@@H]1C(C)C.
What is the InChIKey of methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is GVHWEFYSGMOSKP-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)7-4-5-10-8(7)9(11)12-3/h6-8,10H,4-5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate?
methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 15516053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).