tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate

C16H22Cl2N6O3 — CID 86647412

IUPACtert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N=[N+]=[N-])c(Cl)c1Cl
InChIInChI=1S/C16H22Cl2N6O3/c1-8-11(17)12(18)13(20-8)14(25)21-9-5-6-24(7-10(9)22-23-19)15(26)27-16(2,3)4/h9-10,20H,5-7H2,1-4H3,(H,21,25)/t9-,10+/m1/s1
InChIKeyYBIUTOLBVKAAMG-ZJUUUORDSA-N
MW417.30 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 86647412) has the molecular formula C16H22Cl2N6O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
PubChem CID86647412
Molecular FormulaC16H22Cl2N6O3
Molecular Weight417.30 g/mol
Exact Mass416.11
IUPAC Nametert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N=[N+]=[N-])c(Cl)c1Cl
InChIInChI=1S/C16H22Cl2N6O3/c1-8-11(17)12(18)13(20-8)14(25)21-9-5-6-24(7-10(9)22-23-19)15(26)27-16(2,3)4/h9-10,20H,5-7H2,1-4H3,(H,21,25)/t9-,10+/m1/s1
InChIKeyYBIUTOLBVKAAMG-ZJUUUORDSA-N
XLogP4.05
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 91327008
tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077990
tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate
CID 70868787
tert-butyl 3,4-diazidopiperidine-1-carboxylate
CID 76541415
tert-butyl (4R)-3-azido-4-hydroxypiperidine-1-carboxylate
CID 134386921
tert-butyl (3R,4R)-3-azido-4-methoxypiperidine-1-carboxylate
CID 118661700
tert-butyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 10657786
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid
CID 159596743
tert-butyl (3R,4R)-3-azido-4-(methoxymethoxy)piperidine-1-carboxylate
CID 118329695
tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
CID 86648462
tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077993

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate (CID 86647412) is tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate is Cc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N=[N+]=[N-])c(Cl)c1Cl.
What is the InChIKey of tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is YBIUTOLBVKAAMG-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H22Cl2N6O3/c1-8-11(17)12(18)13(20-8)14(25)21-9-5-6-24(7-10(9)22-23-19)15(26)27-16(2,3)4/h9-10,20H,5-7H2,1-4H3,(H,21,25)/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 417.30 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 86647412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).