(5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate

C26H47BrN10O6 — CID 161332844

IUPAC(5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCN1C(=O)CC[C@@H]1CN=[N+]=[N-].[N-]=[N+]=NC[C@H]1CCC(=O)N1
InChIInChI=1S/C13H23N5O3.C8H16BrNO2.C5H8N4O/c1-13(2,3)21-12(20)15-7-4-8-18-10(9-16-17-14)5-6-11(18)19;1-8(2,3)12-7(11)10-6-4-5-9;6-9-7-3-4-1-2-5(10)8-4/h10H,4-9H2,1-3H3,(H,15,20);4-6H2,1-3H3,(H,10,11);4H,1-3H2,(H,8,10)/t10-;;4-/m1.1/s1
InChIKeyVLQMLPKADISQHZ-COCFJCCCSA-N
MW675.63 g/mol
LogP5.07
Rot. Bonds11

About (5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate

(5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate (PubChem CID 161332844) has the molecular formula C26H47BrN10O6 and a molecular weight of 675.63 g/mol. Its IUPAC name is (5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate.

Molecular Properties

Compound Name(5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate
PubChem CID161332844
Molecular FormulaC26H47BrN10O6
Molecular Weight675.63 g/mol
Exact Mass674.29
IUPAC Name(5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCN1C(=O)CC[C@@H]1CN=[N+]=[N-].[N-]=[N+]=NC[C@H]1CCC(=O)N1
InChIInChI=1S/C13H23N5O3.C8H16BrNO2.C5H8N4O/c1-13(2,3)21-12(20)15-7-4-8-18-10(9-16-17-14)5-6-11(18)19;1-8(2,3)12-7(11)10-6-4-5-9;6-9-7-3-4-1-2-5(10)8-4/h10H,4-9H2,1-3H3,(H,15,20);4-6H2,1-3H3,(H,10,11);4H,1-3H2,(H,8,10)/t10-;;4-/m1.1/s1
InChIKeyVLQMLPKADISQHZ-COCFJCCCSA-N
XLogP5.07
TPSA223.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.63
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate?
The IUPAC name of (5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate (CID 161332844) is (5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate.
What is the SMILES notation for (5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate?
The canonical SMILES for (5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate is CC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCN1C(=O)CC[C@@H]1CN=[N+]=[N-].[N-]=[N+]=NC[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate?
The InChIKey is VLQMLPKADISQHZ-COCFJCCCSA-N. The full InChI is InChI=1S/C13H23N5O3.C8H16BrNO2.C5H8N4O/c1-13(2,3)21-12(20)15-7-4-8-18-10(9-16-17-14)5-6-11(18)19;1-8(2,3)12-7(11)10-6-4-5-9;6-9-7-3-4-1-2-5(10)8-4/h10H,4-9H2,1-3H3,(H,15,20);4-6H2,1-3H3,(H,10,11);4H,1-3H2,(H,8,10)/t10-;;4-/m1.1/s1.
What are the key properties of (5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate?
(5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate has a molecular weight of 675.63 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate is sourced from PubChem (CID 161332844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).