(2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)

C36H53F4N3O9 — CID 158404438

IUPAC(2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)
SMILESC=CC(F)(F)C1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.C=CC(F)(F)C1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.N[C@H](CO)c1ccccc1
InChIInChI=1S/2C14H21F2NO4.C8H11NO/c2*1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4;9-8(6-10)7-4-2-1-3-5-7/h2*5H,1,6-9H2,2-4H3,(H,18,19);1-5,8,10H,6,9H2/t;;8-/m..1/s1
InChIKeyGYMUMEFZTHJITC-XRDBJSNDSA-N
MW747.82 g/mol
LogP6.50
Rot. Bonds8

About (2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)

(2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid) (PubChem CID 158404438) has the molecular formula C36H53F4N3O9 and a molecular weight of 747.82 g/mol. Its IUPAC name is (2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid).

Molecular Properties

Compound Name(2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)
PubChem CID158404438
Molecular FormulaC36H53F4N3O9
Molecular Weight747.82 g/mol
Exact Mass747.37
IUPAC Name(2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)
SMILESC=CC(F)(F)C1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.C=CC(F)(F)C1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.N[C@H](CO)c1ccccc1
InChIInChI=1S/2C14H21F2NO4.C8H11NO/c2*1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4;9-8(6-10)7-4-2-1-3-5-7/h2*5H,1,6-9H2,2-4H3,(H,18,19);1-5,8,10H,6,9H2/t;;8-/m..1/s1
InChIKeyGYMUMEFZTHJITC-XRDBJSNDSA-N
XLogP6.50
TPSA179.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.82
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)?
The IUPAC name of (2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid) (CID 158404438) is (2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid).
What is the SMILES notation for (2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)?
The canonical SMILES for (2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid) is C=CC(F)(F)C1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.C=CC(F)(F)C1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.N[C@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)?
The InChIKey is GYMUMEFZTHJITC-XRDBJSNDSA-N. The full InChI is InChI=1S/2C14H21F2NO4.C8H11NO/c2*1-5-14(15,16)13(10(18)19)7-6-8-17(9-13)11(20)21-12(2,3)4;9-8(6-10)7-4-2-1-3-5-7/h2*5H,1,6-9H2,2-4H3,(H,18,19);1-5,8,10H,6,9H2/t;;8-/m..1/s1.
What are the key properties of (2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid)?
(2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid) has a molecular weight of 747.82 g/mol, XLogP of 6.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-phenylethanol;bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid) is sourced from PubChem (CID 158404438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).