(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

C12H21NO5 — CID 86339939

IUPAC(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCO[C@H](C(=O)O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-7-5-6-8(13)9(17-4)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyHNPBCAHTHZSMDP-BDAKNGLRSA-N
MW259.30 g/mol
LogP1.49
Rot. Bonds3

About (2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (PubChem CID 86339939) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
PubChem CID86339939
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCO[C@H](C(=O)O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-7-5-6-8(13)9(17-4)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyHNPBCAHTHZSMDP-BDAKNGLRSA-N
XLogP1.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid with MolForge

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Related Compounds

tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
CID 83668029
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 162411056
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-[(1R)-1-(dimethylamino)ethyl]piperidine-1-carboxylate
CID 97175237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of (2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (CID 86339939) is (2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for (2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is CO[C@H](C(=O)O)[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is HNPBCAHTHZSMDP-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-7-5-6-8(13)9(17-4)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9+/m1/s1.
What are the key properties of (2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 259.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 86339939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).