tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate

C18H30FN2O5+ — CID 67405578

IUPACtert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)[N@@+]2(C(=O)OC(C)(C)C)CC[C@H](F)C2)CC1
InChIInChI=1S/C18H29FN2O5/c1-18(2,3)26-17(24)21(10-9-13(19)11-21)16(23)20-14-7-5-12(6-8-14)15(22)25-4/h12-14H,5-11H2,1-4H3/p+1/t12?,13-,14?,21+/m0/s1
InChIKeyAFUVMLXADIPQRE-JMHPPKRMSA-O
MW373.45 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate

tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 67405578) has the molecular formula C18H30FN2O5+ and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate
PubChem CID67405578
Molecular FormulaC18H30FN2O5+
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Nametert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)[N@@+]2(C(=O)OC(C)(C)C)CC[C@H](F)C2)CC1
InChIInChI=1S/C18H29FN2O5/c1-18(2,3)26-17(24)21(10-9-13(19)11-21)16(23)20-14-7-5-12(6-8-14)15(22)25-4/h12-14H,5-11H2,1-4H3/p+1/t12?,13-,14?,21+/m0/s1
InChIKeyAFUVMLXADIPQRE-JMHPPKRMSA-O
XLogP2.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate (CID 67405578) is tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate is COC(=O)C1CCC(NC(=O)[N@@+]2(C(=O)OC(C)(C)C)CC[C@H](F)C2)CC1.
What is the InChIKey of tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate?
The InChIKey is AFUVMLXADIPQRE-JMHPPKRMSA-O. The full InChI is InChI=1S/C18H29FN2O5/c1-18(2,3)26-17(24)21(10-9-13(19)11-21)16(23)20-14-7-5-12(6-8-14)15(22)25-4/h12-14H,5-11H2,1-4H3/p+1/t12?,13-,14?,21+/m0/s1.
What are the key properties of tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate?
tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 67405578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).