methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate

C8H16N2O2 — CID 66880559

IUPACmethyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N(C)C)CN1
InChIInChI=1S/C8H16N2O2/c1-10(2)6-4-7(9-5-6)8(11)12-3/h6-7,9H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyQJZKXMHMKDYEDH-BQBZGAKWSA-N
MW172.23 g/mol
LogP-0.55
Rot. Bonds2

About methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate (PubChem CID 66880559) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
PubChem CID66880559
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Namemethyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N(C)C)CN1
InChIInChI=1S/C8H16N2O2/c1-10(2)6-4-7(9-5-6)8(11)12-3/h6-7,9H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyQJZKXMHMKDYEDH-BQBZGAKWSA-N
XLogP-0.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate (CID 66880559) is methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](N(C)C)CN1.
What is the InChIKey of methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate?
The InChIKey is QJZKXMHMKDYEDH-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-10(2)6-4-7(9-5-6)8(11)12-3/h6-7,9H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate has a molecular weight of 172.23 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 66880559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).