tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

C22H28FN5O4 — CID 67030764

IUPACtert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cn(-c3cccc(F)c3)cc2NC(N)=O)C1
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(31)27-9-5-7-15(11-27)25-19(29)17-12-28(13-18(17)26-20(24)30)16-8-4-6-14(23)10-16/h4,6,8,10,12-13,15H,5,7,9,11H2,1-3H3,(H,25,29)(H3,24,26,30)
InChIKeyLDHALXMEKRODLM-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 67030764) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID67030764
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Nametert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cn(-c3cccc(F)c3)cc2NC(N)=O)C1
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(31)27-9-5-7-15(11-27)25-19(29)17-12-28(13-18(17)26-20(24)30)16-8-4-6-14(23)10-16/h4,6,8,10,12-13,15H,5,7,9,11H2,1-3H3,(H,25,29)(H3,24,26,30)
InChIKeyLDHALXMEKRODLM-UHFFFAOYSA-N
XLogP3.24
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
CID 58271028
tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
CID 58271057
3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 87242999
tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 166815279
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl 3-[(2-fluoro-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123551
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl (3S)-3-[[4-(2-amino-2-oxoethyl)-1-(4-methanimidoylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
CID 58271035
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate
CID 166815329
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (CID 67030764) is tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2cn(-c3cccc(F)c3)cc2NC(N)=O)C1.
What is the InChIKey of tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is LDHALXMEKRODLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-22(2,3)32-21(31)27-9-5-7-15(11-27)25-19(29)17-12-28(13-18(17)26-20(24)30)16-8-4-6-14(23)10-16/h4,6,8,10,12-13,15H,5,7,9,11H2,1-3H3,(H,25,29)(H3,24,26,30).
What are the key properties of tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67030764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).