[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone

C20H24ClN3OS — CID 69148664

IUPAC[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone
SMILESN[C@@H](CCN1CC2CN(C(=O)c3sccc3Cl)CC2C1)c1ccccc1
InChIInChI=1S/C20H24ClN3OS/c21-17-7-9-26-19(17)20(25)24-12-15-10-23(11-16(15)13-24)8-6-18(22)14-4-2-1-3-5-14/h1-5,7,9,15-16,18H,6,8,10-13,22H2/t15?,16?,18-/m0/s1
InChIKeyIQBJUJDKIUZHBN-HTWSVDAQSA-N
MW389.95 g/mol
LogP3.50
Rot. Bonds5

About [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone

[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone (PubChem CID 69148664) has the molecular formula C20H24ClN3OS and a molecular weight of 389.95 g/mol. Its IUPAC name is [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone
PubChem CID69148664
Molecular FormulaC20H24ClN3OS
Molecular Weight389.95 g/mol
Exact Mass389.13
IUPAC Name[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone
SMILESN[C@@H](CCN1CC2CN(C(=O)c3sccc3Cl)CC2C1)c1ccccc1
InChIInChI=1S/C20H24ClN3OS/c21-17-7-9-26-19(17)20(25)24-12-15-10-23(11-16(15)13-24)8-6-18(22)14-4-2-1-3-5-14/h1-5,7,9,15-16,18H,6,8,10-13,22H2/t15?,16?,18-/m0/s1
InChIKeyIQBJUJDKIUZHBN-HTWSVDAQSA-N
XLogP3.50
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone?
The IUPAC name of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone (CID 69148664) is [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone.
What is the SMILES notation for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone?
The canonical SMILES for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone is N[C@@H](CCN1CC2CN(C(=O)c3sccc3Cl)CC2C1)c1ccccc1.
What is the InChIKey of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone?
The InChIKey is IQBJUJDKIUZHBN-HTWSVDAQSA-N. The full InChI is InChI=1S/C20H24ClN3OS/c21-17-7-9-26-19(17)20(25)24-12-15-10-23(11-16(15)13-24)8-6-18(22)14-4-2-1-3-5-14/h1-5,7,9,15-16,18H,6,8,10-13,22H2/t15?,16?,18-/m0/s1.
What are the key properties of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone?
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone has a molecular weight of 389.95 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 69148664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).