tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate

C25H26N2O4 — CID 134159801

IUPACtert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate
SMILESCn1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C25H26N2O4/c1-25(2,3)31-23(28)22-13-16(14-27(22)4)26-24(29)30-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-14,21H,15H2,1-4H3,(H,26,29)
InChIKeyZCKDRILMRVSADL-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.34
Rot. Bonds4

About tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate

tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate (PubChem CID 134159801) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate
PubChem CID134159801
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Nametert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate
SMILESCn1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C25H26N2O4/c1-25(2,3)31-23(28)22-13-16(14-27(22)4)26-24(29)30-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-14,21H,15H2,1-4H3,(H,26,29)
InChIKeyZCKDRILMRVSADL-UHFFFAOYSA-N
XLogP5.34
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]phenyl]carbamate
CID 141231011
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338
9H-fluoren-9-ylmethyl N-[4-(tert-butylcarbamoyl)phenyl]carbamate
CID 90337303
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate
CID 132517761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate (CID 134159801) is tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate is Cn1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate?
The InChIKey is ZCKDRILMRVSADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-25(2,3)31-23(28)22-13-16(14-27(22)4)26-24(29)30-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-14,21H,15H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate?
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 134159801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).