methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate

C16H23N5O5 — CID 157014352

IUPACmethyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)c3cn[nH]c3)C2)CC1
InChIInChI=1S/C16H23N5O5/c1-26-16(25)21-4-2-20(3-5-21)15(24)10-6-12(13(22)7-10)19-14(23)11-8-17-18-9-11/h8-10,12-13,22H,2-7H2,1H3,(H,17,18)(H,19,23)/t10-,12+,13+/m0/s1
InChIKeyXNWFFDWGSZHOAE-CYZMBNFOSA-N
MW365.39 g/mol
LogP-0.81
Rot. Bonds3

About methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate

methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate (PubChem CID 157014352) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate
PubChem CID157014352
Molecular FormulaC16H23N5O5
Molecular Weight365.39 g/mol
Exact Mass365.17
IUPAC Namemethyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)c3cn[nH]c3)C2)CC1
InChIInChI=1S/C16H23N5O5/c1-26-16(25)21-4-2-20(3-5-21)15(24)10-6-12(13(22)7-10)19-14(23)11-8-17-18-9-11/h8-10,12-13,22H,2-7H2,1H3,(H,17,18)(H,19,23)/t10-,12+,13+/m0/s1
InChIKeyXNWFFDWGSZHOAE-CYZMBNFOSA-N
XLogP-0.81
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate (CID 157014352) is methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)c3cn[nH]c3)C2)CC1.
What is the InChIKey of methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate?
The InChIKey is XNWFFDWGSZHOAE-CYZMBNFOSA-N. The full InChI is InChI=1S/C16H23N5O5/c1-26-16(25)21-4-2-20(3-5-21)15(24)10-6-12(13(22)7-10)19-14(23)11-8-17-18-9-11/h8-10,12-13,22H,2-7H2,1H3,(H,17,18)(H,19,23)/t10-,12+,13+/m0/s1.
What are the key properties of methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate?
methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of -0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,3R,4R)-3-hydroxy-4-(1H-pyrazole-4-carbonylamino)cyclopentanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 157014352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).