2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid

C22H31N3O2 — CID 155266723

IUPAC2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESO=C(O)CN1CC2CN(CC3(CN[C@H]4C[C@@H]4c4ccccc4)CC3)CC2C1
InChIInChI=1S/C22H31N3O2/c26-21(27)13-24-9-17-11-25(12-18(17)10-24)15-22(6-7-22)14-23-20-8-19(20)16-4-2-1-3-5-16/h1-5,17-20,23H,6-15H2,(H,26,27)/t17?,18?,19-,20+/m1/s1
InChIKeyCDPDIWCIHWHJDT-TUNPWDSISA-N
MW369.51 g/mol
LogP1.86
Rot. Bonds8

About 2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid

2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid (PubChem CID 155266723) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
PubChem CID155266723
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESO=C(O)CN1CC2CN(CC3(CN[C@H]4C[C@@H]4c4ccccc4)CC3)CC2C1
InChIInChI=1S/C22H31N3O2/c26-21(27)13-24-9-17-11-25(12-18(17)10-24)15-22(6-7-22)14-23-20-8-19(20)16-4-2-1-3-5-16/h1-5,17-20,23H,6-15H2,(H,26,27)/t17?,18?,19-,20+/m1/s1
InChIKeyCDPDIWCIHWHJDT-TUNPWDSISA-N
XLogP1.86
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid with MolForge

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Related Compounds

1-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155266125
4-methyl-1-[[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155265856
trans-(1R,2S)-N-[[1-(2-aminoethyl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine
CID 155266287
trans-(1S,2R)-N-[[1-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine
CID 155266695
trans-(1S,2R)-N-[[1-[[(2S)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]methyl]-2-phenylcyclopropan-1-amine
CID 155266639
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118290148
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 144903187
4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
2-[3-(benzylamino)-5-(2-hydroxyethyl)piperidin-1-yl]acetic acid
CID 83994006
3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
CID 123956408
tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine
CID 159521301
tert-butyl 4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118319880

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid (CID 155266723) is 2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid is O=C(O)CN1CC2CN(CC3(CN[C@H]4C[C@@H]4c4ccccc4)CC3)CC2C1.
What is the InChIKey of 2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The InChIKey is CDPDIWCIHWHJDT-TUNPWDSISA-N. The full InChI is InChI=1S/C22H31N3O2/c26-21(27)13-24-9-17-11-25(12-18(17)10-24)15-22(6-7-22)14-23-20-8-19(20)16-4-2-1-3-5-16/h1-5,17-20,23H,6-15H2,(H,26,27)/t17?,18?,19-,20+/m1/s1.
What are the key properties of 2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid has a molecular weight of 369.51 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 155266723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).