tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate

C16H25FN4O5 — CID 89458024

IUPACtert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1[C@@]1(F)CC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25FN4O5/c1-15(2,3)26-14(23)19-10-5-7-16(17,8-6-12(10)22)13-11(21(24)25)9-18-20(13)4/h9-10,12,22H,5-8H2,1-4H3,(H,19,23)/t10-,12+,16-/m0/s1
InChIKeySFMFASYCMDDDQC-IETSOEAISA-N
MW372.40 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate

tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate (PubChem CID 89458024) has the molecular formula C16H25FN4O5 and a molecular weight of 372.40 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
PubChem CID89458024
Molecular FormulaC16H25FN4O5
Molecular Weight372.40 g/mol
Exact Mass372.18
IUPAC Nametert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1[C@@]1(F)CC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25FN4O5/c1-15(2,3)26-14(23)19-10-5-7-16(17,8-6-12(10)22)13-11(21(24)25)9-18-20(13)4/h9-10,12,22H,5-8H2,1-4H3,(H,19,23)/t10-,12+,16-/m0/s1
InChIKeySFMFASYCMDDDQC-IETSOEAISA-N
XLogP2.32
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate (CID 89458024) is tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate is Cn1ncc([N+](=O)[O-])c1[C@@]1(F)CC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
The InChIKey is SFMFASYCMDDDQC-IETSOEAISA-N. The full InChI is InChI=1S/C16H25FN4O5/c1-15(2,3)26-14(23)19-10-5-7-16(17,8-6-12(10)22)13-11(21(24)25)9-18-20(13)4/h9-10,12,22H,5-8H2,1-4H3,(H,19,23)/t10-,12+,16-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate has a molecular weight of 372.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate is sourced from PubChem (CID 89458024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).