tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C30H29ClF3NO4 — CID 171576000

IUPACtert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccc(C(F)(F)F)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H29ClF3NO4/c1-29(2,3)39-27(36)26(15-13-18-12-14-24(25(31)16-18)30(32,33)34)35-28(37)38-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-12,14,16,23,26H,13,15,17H2,1-3H3,(H,35,37)/t26-/m0/s1
InChIKeyXAYDQXGWEDWPTI-SANMLTNESA-N
MW560.01 g/mol
LogP7.54
Rot. Bonds7

About tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 171576000) has the molecular formula C30H29ClF3NO4 and a molecular weight of 560.01 g/mol. Its IUPAC name is tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID171576000
Molecular FormulaC30H29ClF3NO4
Molecular Weight560.01 g/mol
Exact Mass559.17
IUPAC Nametert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccc(C(F)(F)F)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H29ClF3NO4/c1-29(2,3)39-27(36)26(15-13-18-12-14-24(25(31)16-18)30(32,33)34)35-28(37)38-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-12,14,16,23,26H,13,15,17H2,1-3H3,(H,35,37)/t26-/m0/s1
InChIKeyXAYDQXGWEDWPTI-SANMLTNESA-N
XLogP7.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.01
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 176832318
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate
CID 155695557
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 155695350
tert-butyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoate
CID 155695182
[(1S)-1-carboxy-3-[3-chloro-4-(trifluoromethyl)phenyl]propyl]-(9H-fluoren-9-ylmethoxycarbonyl)-methylideneazanium
CID 172539254
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate
CID 161097899

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 171576000) is tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is CC(C)(C)OC(=O)[C@H](CCc1ccc(C(F)(F)F)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is XAYDQXGWEDWPTI-SANMLTNESA-N. The full InChI is InChI=1S/C30H29ClF3NO4/c1-29(2,3)39-27(36)26(15-13-18-12-14-24(25(31)16-18)30(32,33)34)35-28(37)38-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-12,14,16,23,26H,13,15,17H2,1-3H3,(H,35,37)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 560.01 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 171576000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).