tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate

C34H34N2O6 — CID 174358525

IUPACtert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate
SMILESC=CCOC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H34N2O6/c1-5-18-40-31(37)29(19-22-20-36(33(39)42-34(2,3)4)30-17-11-10-12-23(22)30)35-32(38)41-21-28-26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h5-17,20,28-29H,1,18-19,21H2,2-4H3,(H,35,38)/t29-/m1/s1
InChIKeyUZRVZLPBYDYODC-GDLZYMKVSA-N
MW566.65 g/mol
LogP6.60
Rot. Bonds8

About tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate

tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate (PubChem CID 174358525) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate
PubChem CID174358525
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Nametert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate
SMILESC=CCOC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H34N2O6/c1-5-18-40-31(37)29(19-22-20-36(33(39)42-34(2,3)4)30-17-11-10-12-23(22)30)35-32(38)41-21-28-26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h5-17,20,28-29H,1,18-19,21H2,2-4H3,(H,35,38)/t29-/m1/s1
InChIKeyUZRVZLPBYDYODC-GDLZYMKVSA-N
XLogP6.60
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
tert-butyl 3-[(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 100966744
tert-butyl 3-[(2S)-3-[bis(4-methylphenyl)methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 51341204
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate
CID 68882684
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175675742
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate
CID 51341169
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-pyridin-4-ylindol-3-yl]propanoic acid
CID 172529576
(5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
CID 91825818
(2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155905051
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 129011256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate (CID 174358525) is tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate is C=CCOC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate?
The InChIKey is UZRVZLPBYDYODC-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-5-18-40-31(37)29(19-22-20-36(33(39)42-34(2,3)4)30-17-11-10-12-23(22)30)35-32(38)41-21-28-26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h5-17,20,28-29H,1,18-19,21H2,2-4H3,(H,35,38)/t29-/m1/s1.
What are the key properties of tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate?
tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate has a molecular weight of 566.65 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropyl]indole-1-carboxylate is sourced from PubChem (CID 174358525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).