tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate

C19H29N3O3 — CID 96556479

IUPACtert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCC[C@H]2c2ccc[nH]2)C1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-11-5-7-14(13-21)17(23)22-12-6-9-16(22)15-8-4-10-20-15/h4,8,10,14,16,20H,5-7,9,11-13H2,1-3H3/t14-,16-/m0/s1
InChIKeyOGDGPTSPTAOVCE-HOCLYGCPSA-N
MW347.46 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 96556479) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID96556479
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCC[C@H]2c2ccc[nH]2)C1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-11-5-7-14(13-21)17(23)22-12-6-9-16(22)15-8-4-10-20-15/h4,8,10,14,16,20H,5-7,9,11-13H2,1-3H3/t14-,16-/m0/s1
InChIKeyOGDGPTSPTAOVCE-HOCLYGCPSA-N
XLogP3.33
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
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tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 97175470
2-methyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47323235
tert-butyl piperidine-1-carboxylate;1H-pyrrole-2-carbaldehyde
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4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 79203456
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl (3R)-3-(pyridine-3-carbonyl)piperidine-1-carboxylate
CID 16671359
tert-butyl 3-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 50986434
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
2,3-dihydro-1H-indol-2-yl-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 76894849
tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 99641244

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 96556479) is tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCC[C@H]2c2ccc[nH]2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is OGDGPTSPTAOVCE-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-11-5-7-14(13-21)17(23)22-12-6-9-16(22)15-8-4-10-20-15/h4,8,10,14,16,20H,5-7,9,11-13H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 96556479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).