tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate

C18H26ClN3O4 — CID 155114593

IUPACtert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate
SMILESC[C@H](COCc1cc(Cl)nc(N2CCCC2=O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClN3O4/c1-12(20-17(24)26-18(2,3)4)10-25-11-13-8-14(19)21-15(9-13)22-7-5-6-16(22)23/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,24)/t12-/m1/s1
InChIKeyMHRKCOSIUGONLH-GFCCVEGCSA-N
MW383.88 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate (PubChem CID 155114593) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate
PubChem CID155114593
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Nametert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate
SMILESC[C@H](COCc1cc(Cl)nc(N2CCCC2=O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClN3O4/c1-12(20-17(24)26-18(2,3)4)10-25-11-13-8-14(19)21-15(9-13)22-7-5-6-16(22)23/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,24)/t12-/m1/s1
InChIKeyMHRKCOSIUGONLH-GFCCVEGCSA-N
XLogP3.29
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate (CID 155114593) is tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate is C[C@H](COCc1cc(Cl)nc(N2CCCC2=O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate?
The InChIKey is MHRKCOSIUGONLH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-12(20-17(24)26-18(2,3)4)10-25-11-13-8-14(19)21-15(9-13)22-7-5-6-16(22)23/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,24)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate has a molecular weight of 383.88 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[2-chloro-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate is sourced from PubChem (CID 155114593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).