tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate

C21H35N3O4 — CID 177056380

IUPACtert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC/C=C1/CCCN(C(=O)CCNC(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C21H35N3O4/c1-5-16-7-6-12-23(13-9-16)18(25)8-11-22-19(26)17-10-14-24(15-17)20(27)28-21(2,3)4/h5,17H,6-15H2,1-4H3,(H,22,26)/b16-5-/t17-/m0/s1
InChIKeyWFKBBZPEKQTYTE-JVMBSBNBSA-N
MW393.53 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 177056380) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID177056380
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Nametert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC/C=C1/CCCN(C(=O)CCNC(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C21H35N3O4/c1-5-16-7-6-12-23(13-9-16)18(25)8-11-22-19(26)17-10-14-24(15-17)20(27)28-21(2,3)4/h5,17H,6-15H2,1-4H3,(H,22,26)/b16-5-/t17-/m0/s1
InChIKeyWFKBBZPEKQTYTE-JVMBSBNBSA-N
XLogP2.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 177056380) is tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate is C/C=C1/CCCN(C(=O)CCNC(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WFKBBZPEKQTYTE-JVMBSBNBSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-5-16-7-6-12-23(13-9-16)18(25)8-11-22-19(26)17-10-14-24(15-17)20(27)28-21(2,3)4/h5,17H,6-15H2,1-4H3,(H,22,26)/b16-5-/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-[(4Z)-4-ethylideneazepan-1-yl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177056380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).