trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C19H30N2O7 — CID 138978074

IUPACtrans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C19H30N2O7/c1-18(2,3)27-16(25)20-9-7-8-12(20)14(22)21(13-10-11(13)15(23)24)17(26)28-19(4,5)6/h11-13H,7-10H2,1-6H3,(H,23,24)/t11-,12?,13-/m1/s1
InChIKeyBTQJZHIZQDFTEM-LKOMHFJYSA-N
MW398.46 g/mol
LogP2.62
Rot. Bonds3

About trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 138978074) has the molecular formula C19H30N2O7 and a molecular weight of 398.46 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID138978074
Molecular FormulaC19H30N2O7
Molecular Weight398.46 g/mol
Exact Mass398.21
IUPAC Nametrans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C19H30N2O7/c1-18(2,3)27-16(25)20-9-7-8-12(20)14(22)21(13-10-11(13)15(23)24)17(26)28-19(4,5)6/h11-13H,7-10H2,1-6H3,(H,23,24)/t11-,12?,13-/m1/s1
InChIKeyBTQJZHIZQDFTEM-LKOMHFJYSA-N
XLogP2.62
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 138978074) is trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is BTQJZHIZQDFTEM-LKOMHFJYSA-N. The full InChI is InChI=1S/C19H30N2O7/c1-18(2,3)27-16(25)20-9-7-8-12(20)14(22)21(13-10-11(13)15(23)24)17(26)28-19(4,5)6/h11-13H,7-10H2,1-6H3,(H,23,24)/t11-,12?,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 138978074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).