tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate

C22H30FN3O4 — CID 143750153

IUPACtert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1[nH]c2ccc(F)cc2c1O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H30FN3O4/c1-13(2)26(15-7-6-10-25(12-15)21(29)30-22(3,4)5)20(28)18-19(27)16-11-14(23)8-9-17(16)24-18/h8-9,11,13,15,24,27H,6-7,10,12H2,1-5H3/t15-/m1/s1
InChIKeyBSDWQOTWJGDHJK-OAHLLOKOSA-N
MW419.50 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 143750153) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID143750153
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Nametert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1[nH]c2ccc(F)cc2c1O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H30FN3O4/c1-13(2)26(15-7-6-10-25(12-15)21(29)30-22(3,4)5)20(28)18-19(27)16-11-14(23)8-9-17(16)24-18/h8-9,11,13,15,24,27H,6-7,10,12H2,1-5H3/t15-/m1/s1
InChIKeyBSDWQOTWJGDHJK-OAHLLOKOSA-N
XLogP4.26
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-(4-fluorobenzyl)piperidine-1-yl]-(6-hydroxy-1H-indole-2-yl)-methanone
CID 9903141
(6-hydroxy-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 22660616
[4-(3-fluorobenzyl)-piperidine-1-yl]-(6-hydroxy-1H-indole-2-yl)-methanone
CID 16110217
(4-benzylpiperidin-1-yl)(7-hydroxy-1H-indol-2-yl)methanone
CID 16110280
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid
CID 164609120
(2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 164609417
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid
CID 164616759
(2R)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 164618817
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid
CID 164620327
(2S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 164620577
(2S)-2-[(7-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 164621948
(2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid
CID 164624339

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate (CID 143750153) is tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate is CC(C)N(C(=O)c1[nH]c2ccc(F)cc2c1O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is BSDWQOTWJGDHJK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-13(2)26(15-7-6-10-25(12-15)21(29)30-22(3,4)5)20(28)18-19(27)16-11-14(23)8-9-17(16)24-18/h8-9,11,13,15,24,27H,6-7,10,12H2,1-5H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(5-fluoro-3-hydroxy-1H-indole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 143750153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).