1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate

C27H27F6NO5 — CID 101098598

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27F6NO5/c1-14(2)12-21(22(35)15(3)23(36)39-24(26(28,29)30)27(31,32)33)34-25(37)38-13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,14,20-22,24,35H,3,12-13H2,1-2H3,(H,34,37)/t21-,22-/m0/s1
InChIKeyDBPWZBMBAXDXTH-VXKWHMMOSA-N
MW559.50 g/mol
LogP5.89
Rot. Bonds9

About 1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate

1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate (PubChem CID 101098598) has the molecular formula C27H27F6NO5 and a molecular weight of 559.50 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate
PubChem CID101098598
Molecular FormulaC27H27F6NO5
Molecular Weight559.50 g/mol
Exact Mass559.18
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27F6NO5/c1-14(2)12-21(22(35)15(3)23(36)39-24(26(28,29)30)27(31,32)33)34-25(37)38-13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,14,20-22,24,35H,3,12-13H2,1-2H3,(H,34,37)/t21-,22-/m0/s1
InChIKeyDBPWZBMBAXDXTH-VXKWHMMOSA-N
XLogP5.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate
CID 75365719
(2R)-2-[[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 138911357
(3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid
CID 67598558
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
9H-fluoren-9-ylmethyl N-[(2R)-1-tert-butylsulfanyl-3-methylbutan-2-yl]carbamate
CID 165172999
9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 135015195
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59323923
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
9H-fluoren-9-ylmethyl N-(1-methoxy-2-methylpropyl)carbamate
CID 102466963
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate (CID 101098598) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate is C=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate?
The InChIKey is DBPWZBMBAXDXTH-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H27F6NO5/c1-14(2)12-21(22(35)15(3)23(36)39-24(26(28,29)30)27(31,32)33)34-25(37)38-13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,14,20-22,24,35H,3,12-13H2,1-2H3,(H,34,37)/t21-,22-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate has a molecular weight of 559.50 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate is sourced from PubChem (CID 101098598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).