tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C22H24ClNO4 — CID 85305821

IUPACtert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)C(CCl)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H24ClNO4/c1-22(2,3)28-20(25)19(12-23)24-21(26)27-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,26)
InChIKeyWVZKVIMZYKEFDP-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 85305821) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID85305821
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Nametert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)C(CCl)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H24ClNO4/c1-22(2,3)28-20(25)19(12-23)24-21(26)27-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,26)
InChIKeyWVZKVIMZYKEFDP-UHFFFAOYSA-N
XLogP4.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
(2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid
CID 51031698
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate
CID 90987008
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 85305821) is tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)C(CCl)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is WVZKVIMZYKEFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-22(2,3)28-20(25)19(12-23)24-21(26)27-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 401.89 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 85305821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).