[(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid

C18H24F3N3O2 — CID 163621255

IUPAC[(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid
SMILESC[C@H]1CN([C@H]2CC[C@H](c3cc(F)c(F)cc3F)C(N)C2)C[C@H]1NC(=O)O
InChIInChI=1S/C18H24F3N3O2/c1-9-7-24(8-17(9)23-18(25)26)10-2-3-11(16(22)4-10)12-5-14(20)15(21)6-13(12)19/h5-6,9-11,16-17,23H,2-4,7-8,22H2,1H3,(H,25,26)/t9-,10-,11+,16?,17+/m0/s1
InChIKeyHOHFPNKXYNLBSG-TXBXWOEWSA-N
MW371.40 g/mol
LogP2.66
Rot. Bonds3

About [(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid

[(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid (PubChem CID 163621255) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is [(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid
PubChem CID163621255
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Name[(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid
SMILESC[C@H]1CN([C@H]2CC[C@H](c3cc(F)c(F)cc3F)C(N)C2)C[C@H]1NC(=O)O
InChIInChI=1S/C18H24F3N3O2/c1-9-7-24(8-17(9)23-18(25)26)10-2-3-11(16(22)4-10)12-5-14(20)15(21)6-13(12)19/h5-6,9-11,16-17,23H,2-4,7-8,22H2,1H3,(H,25,26)/t9-,10-,11+,16?,17+/m0/s1
InChIKeyHOHFPNKXYNLBSG-TXBXWOEWSA-N
XLogP2.66
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid (CID 163621255) is [(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid is C[C@H]1CN([C@H]2CC[C@H](c3cc(F)c(F)cc3F)C(N)C2)C[C@H]1NC(=O)O.
What is the InChIKey of [(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid?
The InChIKey is HOHFPNKXYNLBSG-TXBXWOEWSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-9-7-24(8-17(9)23-18(25)26)10-2-3-11(16(22)4-10)12-5-14(20)15(21)6-13(12)19/h5-6,9-11,16-17,23H,2-4,7-8,22H2,1H3,(H,25,26)/t9-,10-,11+,16?,17+/m0/s1.
What are the key properties of [(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid?
[(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid has a molecular weight of 371.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[(1S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4-methylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 163621255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).