(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid

C11H20N2O4 — CID 93087503

IUPAC(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H]([C@H](N)C(=O)O)C1
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-5-4-7(6-13)8(12)9(14)15/h7-8H,4-6,12H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyPLMLEARVVVKXDQ-YUMQZZPRSA-N
MW244.29 g/mol
LogP0.66
Rot. Bonds2

About (2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid

(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid (PubChem CID 93087503) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
PubChem CID93087503
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H]([C@H](N)C(=O)O)C1
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-5-4-7(6-13)8(12)9(14)15/h7-8H,4-6,12H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyPLMLEARVVVKXDQ-YUMQZZPRSA-N
XLogP0.66
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 24730213
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 82379516
tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate
CID 166105503
tert-butyl 3-(1-aminopropan-2-yl)pyrrolidine-1-carboxylate
CID 82391180
tert-butyl 3-(1-amino-2-ethoxyethyl)pyrrolidine-1-carboxylate
CID 107092558
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
tert-butyl 3-(1-amino-3-ethylpentyl)pyrrolidine-1-carboxylate
CID 107092651
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate
CID 107092470
tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate
CID 107092283

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid (CID 93087503) is (2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC[C@H]([C@H](N)C(=O)O)C1.
What is the InChIKey of (2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is PLMLEARVVVKXDQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-5-4-7(6-13)8(12)9(14)15/h7-8H,4-6,12H2,1-3H3,(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid?
(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 244.29 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 93087503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).