tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate

C22H36N4O4 — CID 58537415

IUPACtert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate
SMILESCN1CCC[C@H]1c1cncc(CCCNC(=O)COCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H36N4O4/c1-22(2,3)30-21(28)25-10-12-29-16-20(27)24-9-5-7-17-13-18(15-23-14-17)19-8-6-11-26(19)4/h13-15,19H,5-12,16H2,1-4H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyBBBAMGANXRFASL-IBGZPJMESA-N
MW420.55 g/mol
LogP2.44
Rot. Bonds10

About tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate (PubChem CID 58537415) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate
PubChem CID58537415
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Nametert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate
SMILESCN1CCC[C@H]1c1cncc(CCCNC(=O)COCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H36N4O4/c1-22(2,3)30-21(28)25-10-12-29-16-20(27)24-9-5-7-17-13-18(15-23-14-17)19-8-6-11-26(19)4/h13-15,19H,5-12,16H2,1-4H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyBBBAMGANXRFASL-IBGZPJMESA-N
XLogP2.44
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate (CID 58537415) is tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate is CN1CCC[C@H]1c1cncc(CCCNC(=O)COCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate?
The InChIKey is BBBAMGANXRFASL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H36N4O4/c1-22(2,3)30-21(28)25-10-12-29-16-20(27)24-9-5-7-17-13-18(15-23-14-17)19-8-6-11-26(19)4/h13-15,19H,5-12,16H2,1-4H3,(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate has a molecular weight of 420.55 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethyl]carbamate is sourced from PubChem (CID 58537415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).