ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate

C17H26N2O4 — CID 118700747

IUPACethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNCC[C@@H]1c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-5-22-15(20)13-11-18-9-8-12(13)14-7-6-10-19(14)16(21)23-17(2,3)4/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3/t12-,13+/m0/s1
InChIKeyVNTMVKIJNAMERZ-QWHCGFSZSA-N
MW322.41 g/mol
LogP2.53
Rot. Bonds3

About ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate

ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate (PubChem CID 118700747) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate
PubChem CID118700747
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nameethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNCC[C@@H]1c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-5-22-15(20)13-11-18-9-8-12(13)14-7-6-10-19(14)16(21)23-17(2,3)4/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3/t12-,13+/m0/s1
InChIKeyVNTMVKIJNAMERZ-QWHCGFSZSA-N
XLogP2.53
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate
CID 145011248
ethyl (3S,4S)-4-(4-methoxyphenyl)piperidine-3-carboxylate
CID 118700652
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 102548857
tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate
CID 167206401
ethyl (3S,4S)-3-methylpiperidine-4-carboxylate
CID 27282210
ethyl (3S,4R)-3-methylpiperidine-4-carboxylate
CID 27282207
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrolidine-3-carboxylate
CID 71305550
1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate
CID 59745550
tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate
CID 131744647

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate (CID 118700747) is ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CNCC[C@@H]1c1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate?
The InChIKey is VNTMVKIJNAMERZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-22-15(20)13-11-18-9-8-12(13)14-7-6-10-19(14)16(21)23-17(2,3)4/h6-7,10,12-13,18H,5,8-9,11H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate?
ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 118700747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).