tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate

C20H29ClFN3O5 — CID 86625450

IUPACtert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)N(CC2OCCO2)[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)cc1Cl
InChIInChI=1S/C20H29ClFN3O5/c1-12-13(21)9-15(23-12)18(26)25(11-17-28-7-8-29-17)16-5-6-24(10-14(16)22)19(27)30-20(2,3)4/h9,14,16-17,23H,5-8,10-11H2,1-4H3/t14-,16+/m0/s1
InChIKeyKRGRIUPYRURXKP-GOEBONIOSA-N
MW445.92 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 86625450) has the molecular formula C20H29ClFN3O5 and a molecular weight of 445.92 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate
PubChem CID86625450
Molecular FormulaC20H29ClFN3O5
Molecular Weight445.92 g/mol
Exact Mass445.18
IUPAC Nametert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)N(CC2OCCO2)[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)cc1Cl
InChIInChI=1S/C20H29ClFN3O5/c1-12-13(21)9-15(23-12)18(26)25(11-17-28-7-8-29-17)16-5-6-24(10-14(16)22)19(27)30-20(2,3)4/h9,14,16-17,23H,5-8,10-11H2,1-4H3/t14-,16+/m0/s1
InChIKeyKRGRIUPYRURXKP-GOEBONIOSA-N
XLogP3.14
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate (CID 86625450) is tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate is Cc1[nH]c(C(=O)N(CC2OCCO2)[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)cc1Cl.
What is the InChIKey of tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is KRGRIUPYRURXKP-GOEBONIOSA-N. The full InChI is InChI=1S/C20H29ClFN3O5/c1-12-13(21)9-15(23-12)18(26)25(11-17-28-7-8-29-17)16-5-6-24(10-14(16)22)19(27)30-20(2,3)4/h9,14,16-17,23H,5-8,10-11H2,1-4H3/t14-,16+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 445.92 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 86625450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).