cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C16H29FN2O4 — CID 53251305

IUPACcyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NC1CCCCC1
InChIInChI=1S/C10H16FNO4.C6H13N/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6-4-2-1-3-5-6/h6-7H,4-5H2,1-3H3,(H,13,14);6H,1-5,7H2/t6-,7+;/m1./s1
InChIKeyHCTSCGYMPKPGKT-HHQFNNIRSA-N
MW332.42 g/mol
LogP2.70
Rot. Bonds1

About cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 53251305) has the molecular formula C16H29FN2O4 and a molecular weight of 332.42 g/mol. Its IUPAC name is cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namecyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID53251305
Molecular FormulaC16H29FN2O4
Molecular Weight332.42 g/mol
Exact Mass332.21
IUPAC Namecyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NC1CCCCC1
InChIInChI=1S/C10H16FNO4.C6H13N/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6-4-2-1-3-5-6/h6-7H,4-5H2,1-3H3,(H,13,14);6H,1-5,7H2/t6-,7+;/m1./s1
InChIKeyHCTSCGYMPKPGKT-HHQFNNIRSA-N
XLogP2.70
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(2S,5S)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 135393430
(2S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2756008
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 134284993
tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate
CID 99825578
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 53251305) is cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HCTSCGYMPKPGKT-HHQFNNIRSA-N. The full InChI is InChI=1S/C10H16FNO4.C6H13N/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6-4-2-1-3-5-6/h6-7H,4-5H2,1-3H3,(H,13,14);6H,1-5,7H2/t6-,7+;/m1./s1.
What are the key properties of cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 332.42 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53251305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).