tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C29H36N2O4 — CID 123487213

IUPACtert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cccc(-c2ccc(O)c3c2CC2(CCCC2)C3)c1
InChIInChI=1S/C29H36N2O4/c1-28(2,3)35-27(34)31-15-7-10-24(31)26(33)30-20-9-6-8-19(16-20)21-11-12-25(32)23-18-29(17-22(21)23)13-4-5-14-29/h6,8-9,11-12,16,24,32H,4-5,7,10,13-15,17-18H2,1-3H3,(H,30,33)
InChIKeyJHRGVMQOKCWIRR-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.06
Rot. Bonds3

About tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123487213) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID123487213
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Nametert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cccc(-c2ccc(O)c3c2CC2(CCCC2)C3)c1
InChIInChI=1S/C29H36N2O4/c1-28(2,3)35-27(34)31-15-7-10-24(31)26(33)30-20-9-6-8-19(16-20)21-11-12-25(32)23-18-29(17-22(21)23)13-4-5-14-29/h6,8-9,11-12,16,24,32H,4-5,7,10,13-15,17-18H2,1-3H3,(H,30,33)
InChIKeyJHRGVMQOKCWIRR-UHFFFAOYSA-N
XLogP6.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90137554
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2S)-2-[[4-[7-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118314403
4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid
CID 132962116
tert-butyl 2-amino-4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazole-1-carboxylate
CID 122191377
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163547391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 123487213) is tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cccc(-c2ccc(O)c3c2CC2(CCCC2)C3)c1.
What is the InChIKey of tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JHRGVMQOKCWIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-28(2,3)35-27(34)31-15-7-10-24(31)26(33)30-20-9-6-8-19(16-20)21-11-12-25(32)23-18-29(17-22(21)23)13-4-5-14-29/h6,8-9,11-12,16,24,32H,4-5,7,10,13-15,17-18H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123487213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).