(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride

C16H25ClF2N4O3 — CID 175856089

IUPAC(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H]1NC[C@H]2[C@@H]1CCC2(F)F
InChIInChI=1S/C16H24F2N4O3.ClH/c17-16(18)4-3-9-10(16)7-21-12(9)15(25)22-11(13(19)23)6-8-2-1-5-20-14(8)24;/h8-12,21H,1-7H2,(H2,19,23)(H,20,24)(H,22,25);1H/t8-,9-,10-,11-,12-;/m0./s1
InChIKeyNBTBDEWSTIQHEB-BKKAJCFXSA-N
MW394.85 g/mol
LogP-0.07
Rot. Bonds5

About (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride

(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride (PubChem CID 175856089) has the molecular formula C16H25ClF2N4O3 and a molecular weight of 394.85 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride
PubChem CID175856089
Molecular FormulaC16H25ClF2N4O3
Molecular Weight394.85 g/mol
Exact Mass394.16
IUPAC Name(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H]1NC[C@H]2[C@@H]1CCC2(F)F
InChIInChI=1S/C16H24F2N4O3.ClH/c17-16(18)4-3-9-10(16)7-21-12(9)15(25)22-11(13(19)23)6-8-2-1-5-20-14(8)24;/h8-12,21H,1-7H2,(H2,19,23)(H,20,24)(H,22,25);1H/t8-,9-,10-,11-,12-;/m0./s1
InChIKeyNBTBDEWSTIQHEB-BKKAJCFXSA-N
XLogP-0.07
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride?
The IUPAC name of (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride (CID 175856089) is (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride is Cl.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H]1NC[C@H]2[C@@H]1CCC2(F)F.
What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride?
The InChIKey is NBTBDEWSTIQHEB-BKKAJCFXSA-N. The full InChI is InChI=1S/C16H24F2N4O3.ClH/c17-16(18)4-3-9-10(16)7-21-12(9)15(25)22-11(13(19)23)6-8-2-1-5-20-14(8)24;/h8-12,21H,1-7H2,(H2,19,23)(H,20,24)(H,22,25);1H/t8-,9-,10-,11-,12-;/m0./s1.
What are the key properties of (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride?
(3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride has a molecular weight of 394.85 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 175856089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).