ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate

C16H24ClN3O4 — CID 59402578

IUPACethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](NC(=O)c2cc(Cl)c(C)[nH]2)[C@@H](OCC)C1
InChIInChI=1S/C16H24ClN3O4/c1-4-23-14-9-20(16(22)24-5-2)7-6-12(14)19-15(21)13-8-11(17)10(3)18-13/h8,12,14,18H,4-7,9H2,1-3H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyQRGGHJCPSYTZAF-OCCSQVGLSA-N
MW357.84 g/mol
LogP2.34
Rot. Bonds5

About ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate

ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate (PubChem CID 59402578) has the molecular formula C16H24ClN3O4 and a molecular weight of 357.84 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate
PubChem CID59402578
Molecular FormulaC16H24ClN3O4
Molecular Weight357.84 g/mol
Exact Mass357.15
IUPAC Nameethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](NC(=O)c2cc(Cl)c(C)[nH]2)[C@@H](OCC)C1
InChIInChI=1S/C16H24ClN3O4/c1-4-23-14-9-20(16(22)24-5-2)7-6-12(14)19-15(21)13-8-11(17)10(3)18-13/h8,12,14,18H,4-7,9H2,1-3H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyQRGGHJCPSYTZAF-OCCSQVGLSA-N
XLogP2.34
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate (CID 59402578) is ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate is CCOC(=O)N1CC[C@@H](NC(=O)c2cc(Cl)c(C)[nH]2)[C@@H](OCC)C1.
What is the InChIKey of ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate?
The InChIKey is QRGGHJCPSYTZAF-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H24ClN3O4/c1-4-23-14-9-20(16(22)24-5-2)7-6-12(14)19-15(21)13-8-11(17)10(3)18-13/h8,12,14,18H,4-7,9H2,1-3H3,(H,19,21)/t12-,14+/m1/s1.
What are the key properties of ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate?
ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate has a molecular weight of 357.84 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylate is sourced from PubChem (CID 59402578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).