[(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

C23H30FN3O4 — CID 90185629

IUPAC[(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H30FN3O4/c1-23(9-10-23)21(29)26-11-7-16(8-12-26)20(28)27-13-18(15-3-5-17(24)6-4-15)19(14-27)25(2)22(30)31/h3-6,16,18-19H,7-14H2,1-2H3,(H,30,31)/t18-,19+/m1/s1
InChIKeyCVQLHQPUDMMCRI-MOPGFXCFSA-N
MW431.51 g/mol
LogP2.77
Rot. Bonds4

About [(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

[(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 90185629) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is [(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID90185629
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name[(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H30FN3O4/c1-23(9-10-23)21(29)26-11-7-16(8-12-26)20(28)27-13-18(15-3-5-17(24)6-4-15)19(14-27)25(2)22(30)31/h3-6,16,18-19H,7-14H2,1-2H3,(H,30,31)/t18-,19+/m1/s1
InChIKeyCVQLHQPUDMMCRI-MOPGFXCFSA-N
XLogP2.77
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 90185629) is [(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is CVQLHQPUDMMCRI-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-23(9-10-23)21(29)26-11-7-16(8-12-26)20(28)27-13-18(15-3-5-17(24)6-4-15)19(14-27)25(2)22(30)31/h3-6,16,18-19H,7-14H2,1-2H3,(H,30,31)/t18-,19+/m1/s1.
What are the key properties of [(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
[(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 431.51 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 90185629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).