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

C17H26ClN3O4 — CID 59402458

IUPACethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate
SMILESCCCO[C@H]1CN(C(=O)OCC)CC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C17H26ClN3O4/c1-4-8-25-15-10-21(17(23)24-5-2)7-6-13(15)20-16(22)14-9-12(18)11(3)19-14/h9,13,15,19H,4-8,10H2,1-3H3,(H,20,22)/t13-,15+/m1/s1
InChIKeyMSVMWQJSLBFWTE-HIFRSBDPSA-N
MW371.87 g/mol
LogP2.73
Rot. Bonds6

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

ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate (PubChem CID 59402458) has the molecular formula C17H26ClN3O4 and a molecular weight of 371.87 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate
PubChem CID59402458
Molecular FormulaC17H26ClN3O4
Molecular Weight371.87 g/mol
Exact Mass371.16
IUPAC Nameethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate
SMILESCCCO[C@H]1CN(C(=O)OCC)CC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C17H26ClN3O4/c1-4-8-25-15-10-21(17(23)24-5-2)7-6-13(15)20-16(22)14-9-12(18)11(3)19-14/h9,13,15,19H,4-8,10H2,1-3H3,(H,20,22)/t13-,15+/m1/s1
InChIKeyMSVMWQJSLBFWTE-HIFRSBDPSA-N
XLogP2.73
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.73
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-propoxypiperidine-1-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate (CID 59402458) is ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate is CCCO[C@H]1CN(C(=O)OCC)CC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1.
What is the InChIKey of ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate?
The InChIKey is MSVMWQJSLBFWTE-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H26ClN3O4/c1-4-8-25-15-10-21(17(23)24-5-2)7-6-13(15)20-16(22)14-9-12(18)11(3)19-14/h9,13,15,19H,4-8,10H2,1-3H3,(H,20,22)/t13-,15+/m1/s1.
What are the key properties of ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate?
ethyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidine-1-carboxylate has a molecular weight of 371.87 g/mol, XLogP of 2.73, 6 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-propoxypiperidine-1-carboxylate is sourced from PubChem (CID 59402458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).