(3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C21H30N4 — CID 146277008

IUPAC(3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESC=C(C[C@H]1[C@@H]2CNC[C@@H]2CC1(Cc1ccccc1)N=[N+]=[N-])C(C)(C)C
InChIInChI=1S/C21H30N4/c1-15(20(2,3)4)10-19-18-14-23-13-17(18)12-21(19,24-25-22)11-16-8-6-5-7-9-16/h5-9,17-19,23H,1,10-14H2,2-4H3/t17-,18+,19-,21?/m0/s1
InChIKeyYDTAUMNTQIJBFQ-GSTYJUAJSA-N
MW338.50 g/mol
LogP5.13
Rot. Bonds5

About (3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 146277008) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is (3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID146277008
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC Name(3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESC=C(C[C@H]1[C@@H]2CNC[C@@H]2CC1(Cc1ccccc1)N=[N+]=[N-])C(C)(C)C
InChIInChI=1S/C21H30N4/c1-15(20(2,3)4)10-19-18-14-23-13-17(18)12-21(19,24-25-22)11-16-8-6-5-7-9-16/h5-9,17-19,23H,1,10-14H2,2-4H3/t17-,18+,19-,21?/m0/s1
InChIKeyYDTAUMNTQIJBFQ-GSTYJUAJSA-N
XLogP5.13
TPSA60.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 155761163
CID 157388683
CID 157388683
4-O-benzyl 6-O-methyl (1S,2R,6R,8S)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,6-dicarboxylate;hydrochloride
CID 131664456
benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate
CID 146282540
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029
(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 118297767
(2R,3aR,7aS)-2-benzyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-c]pyridine
CID 175658095
tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate
CID 123560868
benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775350
1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone
CID 90733400
(3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol
CID 122224429
1-(azetidin-3-yloxy)-2-phenylpropan-2-ol
CID 106939887

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 146277008) is (3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is C=C(C[C@H]1[C@@H]2CNC[C@@H]2CC1(Cc1ccccc1)N=[N+]=[N-])C(C)(C)C.
What is the InChIKey of (3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is YDTAUMNTQIJBFQ-GSTYJUAJSA-N. The full InChI is InChI=1S/C21H30N4/c1-15(20(2,3)4)10-19-18-14-23-13-17(18)12-21(19,24-25-22)11-16-8-6-5-7-9-16/h5-9,17-19,23H,1,10-14H2,2-4H3/t17-,18+,19-,21?/m0/s1.
What are the key properties of (3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 338.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-5-azido-5-benzyl-4-(3,3-dimethyl-2-methylidenebutyl)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 146277008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).